GENERAL INFO

Title: /vacuum/complexes nchauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 Au 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -572.170182931 Eh
Zero-point correction 0.046925 Eh
Thermal correction to Energy 0.053695 Eh
Thermal correction to Enthalpy 0.054639 Eh
Thermal correction to Gibbs Free Energy 0.015040 Eh
Sum of electronic and zero-point Energies -572.123258 Eh
Sum of electronic and thermal Energies -572.116488 Eh
Sum of electronic and thermal Enthalpies -572.115544 Eh
Sum of electronic and thermal Free Energies -572.155143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2270 0.0020 0.0011 1.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7926 -45.2273 -45.2277 -0.0035 -0.0021 0.0000

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