GENERAL INFO

Title: /vacuum/complexes cchauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 Au 1 P 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.707463954 Eh
Zero-point correction 0.045964 Eh
Thermal correction to Energy 0.052712 Eh
Thermal correction to Enthalpy 0.053656 Eh
Thermal correction to Gibbs Free Energy 0.014267 Eh
Sum of electronic and zero-point Energies -555.661500 Eh
Sum of electronic and thermal Energies -555.654752 Eh
Sum of electronic and thermal Enthalpies -555.653807 Eh
Sum of electronic and thermal Free Energies -555.693197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 -2.7319 -5.4274 6.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8241 -48.8892 -42.8645 1.5078 2.9946 4.0630

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