GENERAL INFO

Title: 000287435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12
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: -425.750208788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 0.0000 -0.3824 0.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5187 -60.6891 -68.2145 -0.0001 -2.4815 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -425.750215531 Eh
Zero-point correction 0.195517 Eh
Thermal correction to Energy 0.204025 Eh
Thermal correction to Enthalpy 0.204969 Eh
Thermal correction to Gibbs Free Energy 0.162227 Eh
Sum of electronic and zero-point Energies -425.554699 Eh
Sum of electronic and thermal Energies -425.546190 Eh
Sum of electronic and thermal Enthalpies -425.545246 Eh
Sum of electronic and thermal Free Energies -425.587988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 0.0000 -0.3681 0.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4845 -60.6892 -68.3208 0.0000 2.2782 0.0000

Report data Creative Commons License
This HTML file Creative Commons License