GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-85-c2dim/3t-tbujohnphos-85-c2dim-opt 3t-tbujohnphos-85-c2dim-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3769
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C60H70O2P2Pd2
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: -3412.35930821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0009 0.0001 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.2411 -429.2115 -421.2801 26.9110 -13.1667 -1.9497

JOB |

Energies

Energy Value Units
SCF Done: -3412.35930821 Eh
Zero-point correction 1.111800 Eh
Thermal correction to Energy 1.181602 Eh
Thermal correction to Enthalpy 1.182547 Eh
Thermal correction to Gibbs Free Energy 1.008570 Eh
Sum of electronic and zero-point Energies -3411.247508 Eh
Sum of electronic and thermal Energies -3411.177706 Eh
Sum of electronic and thermal Enthalpies -3411.176762 Eh
Sum of electronic and thermal Free Energies -3411.350738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0009 0.0001 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.2413 -429.2116 -421.2803 26.9111 -13.1666 -1.9497

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