GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-11-c4 9a-cbujohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/667
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H33O2PPd
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: -1780.00309949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9559 -3.4972 3.4130 5.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1859 -217.6238 -218.8719 0.0923 7.6968 4.6474

JOB |

Energies

Energy Value Units
SCF Done: -1780.00309949 Eh
Zero-point correction 0.539551 Eh
Thermal correction to Energy 0.572854 Eh
Thermal correction to Enthalpy 0.573798 Eh
Thermal correction to Gibbs Free Energy 0.475771 Eh
Sum of electronic and zero-point Energies -1779.463549 Eh
Sum of electronic and thermal Energies -1779.430246 Eh
Sum of electronic and thermal Enthalpies -1779.429302 Eh
Sum of electronic and thermal Free Energies -1779.527329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9559 -3.4972 3.4130 5.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1859 -217.6238 -218.8719 0.0923 7.6968 4.6474

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