GENERAL INFO

Title: /vacuum/complexes fenilno2auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 Au 1 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.128528496 Eh
Zero-point correction 0.120089 Eh
Thermal correction to Energy 0.132119 Eh
Thermal correction to Enthalpy 0.133063 Eh
Thermal correction to Gibbs Free Energy 0.077787 Eh
Sum of electronic and zero-point Energies -915.008439 Eh
Sum of electronic and thermal Energies -914.996410 Eh
Sum of electronic and thermal Enthalpies -914.995465 Eh
Sum of electronic and thermal Free Energies -915.050741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7646 0.0056 -0.0003 11.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3361 -86.4401 -90.6688 -0.0463 0.0018 0.0004

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