GENERAL INFO

Title: /vacuum/ligands fenilb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5
Calculation type: Single point Structure
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -231.608399085 Eh
Zero-point correction 0.085317 Eh
Thermal correction to Energy 0.089781 Eh
Thermal correction to Enthalpy 0.090725 Eh
Thermal correction to Gibbs Free Energy 0.058488 Eh
Sum of electronic and zero-point Energies -231.523082 Eh
Sum of electronic and thermal Energies -231.518618 Eh
Sum of electronic and thermal Enthalpies -231.517674 Eh
Sum of electronic and thermal Free Energies -231.549911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.6531 5.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9961 -42.9522 -58.4852 0.0000 0.0000 0.0000

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