GENERAL INFO

Title: 7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248835
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C35H31F3O4P2PdS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -3160.71429209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1410 8.6786 0.9814 10.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5074 -287.0584 -300.0641 4.4237 5.2070 -16.6904

JOB |

Energies

Energy Value Units
SCF Done: -3160.71429209 Eh
Zero-point correction 0.583548 Eh
Thermal correction to Energy 0.628122 Eh
Thermal correction to Enthalpy 0.629066 Eh
Thermal correction to Gibbs Free Energy 0.500876 Eh
Sum of electronic and zero-point Energies -3160.130744 Eh
Sum of electronic and thermal Energies -3160.086170 Eh
Sum of electronic and thermal Enthalpies -3160.085226 Eh
Sum of electronic and thermal Free Energies -3160.213416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1410 8.6786 0.9814 10.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5075 -287.0583 -300.0641 4.4236 5.2070 -16.6905

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