GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn21-t4/3e-pcy3-6cn21-t4-opt 3e_pcy3_6cn21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5785
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: -1802.06391686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1928 -3.5013 -0.2000 5.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0530 -244.8159 -234.9582 23.1679 12.0610 -11.3335

JOB |

Energies

Energy Value Units
SCF Done: -1802.06391686 Eh
Zero-point correction 0.640327 Eh
Thermal correction to Energy 0.676994 Eh
Thermal correction to Enthalpy 0.677938 Eh
Thermal correction to Gibbs Free Energy 0.569872 Eh
Sum of electronic and zero-point Energies -1801.423590 Eh
Sum of electronic and thermal Energies -1801.386923 Eh
Sum of electronic and thermal Enthalpies -1801.385979 Eh
Sum of electronic and thermal Free Energies -1801.494045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1928 -3.5013 -0.2000 5.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0529 -244.8163 -234.9581 23.1681 12.0611 -11.3336

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