GENERAL INFO

Title: 000025663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16
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: -504.218133045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 -0.4380 0.1409 0.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6891 -76.3127 -71.5566 0.4291 -1.9217 -1.4119

JOB |

Energies

Energy Value Units
SCF Done: -504.218061962 Eh
Zero-point correction 0.246351 Eh
Thermal correction to Energy 0.259798 Eh
Thermal correction to Enthalpy 0.260742 Eh
Thermal correction to Gibbs Free Energy 0.204210 Eh
Sum of electronic and zero-point Energies -503.971711 Eh
Sum of electronic and thermal Energies -503.958264 Eh
Sum of electronic and thermal Enthalpies -503.957320 Eh
Sum of electronic and thermal Free Energies -504.013852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4411 0.1382 0.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9820 -76.3181 -71.3094 -0.1564 -0.2446 -1.5457

Report data Creative Commons License
This HTML file Creative Commons License