GENERAL INFO

Title: /vacuum/ligands fenilomeb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 O 1
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -346.136719210 Eh
Zero-point correction 0.118098 Eh
Thermal correction to Energy 0.125032 Eh
Thermal correction to Enthalpy 0.125976 Eh
Thermal correction to Gibbs Free Energy 0.086773 Eh
Sum of electronic and zero-point Energies -346.018621 Eh
Sum of electronic and thermal Energies -346.011687 Eh
Sum of electronic and thermal Enthalpies -346.010743 Eh
Sum of electronic and thermal Free Energies -346.049946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5903 -0.3559 -0.0019 9.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1275 -56.5257 -56.4755 7.9423 0.0041 -0.0005

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