GENERAL INFO

Title: /vacuum/complexes fenilomeznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 N 1 O 1 Zn 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: -629.680014911 Eh
Zero-point correction 0.162476 Eh
Thermal correction to Energy 0.173875 Eh
Thermal correction to Enthalpy 0.174819 Eh
Thermal correction to Gibbs Free Energy 0.123330 Eh
Sum of electronic and zero-point Energies -629.517539 Eh
Sum of electronic and thermal Energies -629.506140 Eh
Sum of electronic and thermal Enthalpies -629.505196 Eh
Sum of electronic and thermal Free Energies -629.556684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2979 -1.8142 0.0002 12.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8985 -56.6063 -66.6867 3.5827 -0.0006 0.0002

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