GENERAL INFO

Title: /vacuum/complexes fenilomeagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 10 H 11 N 2 O 1 Ag 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: -719.419274290 Eh
Zero-point correction 0.195896 Eh
Thermal correction to Energy 0.209778 Eh
Thermal correction to Enthalpy 0.210722 Eh
Thermal correction to Gibbs Free Energy 0.150344 Eh
Sum of electronic and zero-point Energies -719.223378 Eh
Sum of electronic and thermal Energies -719.209497 Eh
Sum of electronic and thermal Enthalpies -719.208552 Eh
Sum of electronic and thermal Free Energies -719.268931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1510 -1.5811 0.0009 10.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1156 -83.5807 -104.3951 7.3591 0.0003 0.0014

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