GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn11-c4/3e-pcy3-6cn11-c4-opt 3e_pcy3_6cn11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5805
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H42NO2PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1802.06449900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8667 -2.6384 0.8937 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2816 -224.2126 -227.4562 -15.7815 -15.1960 -17.6036

JOB |

Energies

Energy Value Units
SCF Done: -1802.06449900 Eh
Zero-point correction 0.642014 Eh
Thermal correction to Energy 0.677562 Eh
Thermal correction to Enthalpy 0.678506 Eh
Thermal correction to Gibbs Free Energy 0.575984 Eh
Sum of electronic and zero-point Energies -1801.422485 Eh
Sum of electronic and thermal Energies -1801.386937 Eh
Sum of electronic and thermal Enthalpies -1801.385993 Eh
Sum of electronic and thermal Free Energies -1801.488515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8668 -2.6383 0.8937 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2818 -224.2127 -227.4562 -15.7816 -15.1959 -17.6036

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