GENERAL INFO

Title: /vacuum/complexes nhcauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 Au 1 N 2 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: -705.003097932 Eh
Zero-point correction 0.102736 Eh
Thermal correction to Energy 0.111447 Eh
Thermal correction to Enthalpy 0.112392 Eh
Thermal correction to Gibbs Free Energy 0.065762 Eh
Sum of electronic and zero-point Energies -704.900362 Eh
Sum of electronic and thermal Energies -704.891650 Eh
Sum of electronic and thermal Enthalpies -704.890706 Eh
Sum of electronic and thermal Free Energies -704.937336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4053 0.0038 0.0003 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5553 -50.3421 -66.4108 -0.0035 -0.0005 0.0001

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