GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome04-ts-c1-c2/3m-cyjohnphos-6ome04-ts-c1-c2-opt 3m_cyjohnphos_6ome04_ts_c1_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5447
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2227.04900591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9655 2.3750 -5.5511 6.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6015 -257.7002 -268.3053 -8.7367 16.5645 -8.3688

JOB |

Energies

Energy Value Units
SCF Done: -2227.04900591 Eh
Zero-point correction 0.708541 Eh
Thermal correction to Energy 0.751542 Eh
Thermal correction to Enthalpy 0.752486 Eh
Thermal correction to Gibbs Free Energy 0.634467 Eh
Sum of electronic and zero-point Energies -2226.340465 Eh
Sum of electronic and thermal Energies -2226.297464 Eh
Sum of electronic and thermal Enthalpies -2226.296520 Eh
Sum of electronic and thermal Free Energies -2226.414539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9655 2.3750 -5.5511 6.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6016 -257.7002 -268.3052 -8.7367 16.5646 -8.3688

JOB |

Energies

Energy Value Units
SCF Done: -2227.04896725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0232 2.4937 -5.3702 6.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4255 -256.7063 -269.2639 -9.0950 15.3057 -8.1309

JOB |

Energies

Energy Value Units
SCF Done: -2227.04896725 Eh
Zero-point correction 0.708440 Eh
Thermal correction to Energy 0.751489 Eh
Thermal correction to Enthalpy 0.752433 Eh
Thermal correction to Gibbs Free Energy 0.634139 Eh
Sum of electronic and zero-point Energies -2226.340527 Eh
Sum of electronic and thermal Energies -2226.297478 Eh
Sum of electronic and thermal Enthalpies -2226.296534 Eh
Sum of electronic and thermal Free Energies -2226.414828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0232 2.4937 -5.3701 6.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4260 -256.7064 -269.2641 -9.0951 15.3053 -8.1308

Report data Creative Commons License
This HTML file Creative Commons License