GENERAL INFO

Title: 000139974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -500.913247687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9141 -2.7163 -0.0491 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7271 -68.0825 -75.0935 12.8727 -0.3040 -0.5859

JOB |

Energies

Energy Value Units
SCF Done: -500.913240014 Eh
Zero-point correction 0.194865 Eh
Thermal correction to Energy 0.207105 Eh
Thermal correction to Enthalpy 0.208049 Eh
Thermal correction to Gibbs Free Energy 0.155156 Eh
Sum of electronic and zero-point Energies -500.718375 Eh
Sum of electronic and thermal Energies -500.706135 Eh
Sum of electronic and thermal Enthalpies -500.705191 Eh
Sum of electronic and thermal Free Energies -500.758084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8535 2.7788 0.0933 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8971 -68.5657 -75.1039 -12.6778 0.1218 -0.0850

Report data Creative Commons License
This HTML file Creative Commons License