GENERAL INFO

Title: 000015550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12
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: -311.561847406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 0.4418 -0.0532 0.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7270 -47.3565 -50.8388 -0.5058 -0.3829 -2.0835

JOB |

Energies

Energy Value Units
SCF Done: -311.561880131 Eh
Zero-point correction 0.176885 Eh
Thermal correction to Energy 0.184365 Eh
Thermal correction to Enthalpy 0.185309 Eh
Thermal correction to Gibbs Free Energy 0.145586 Eh
Sum of electronic and zero-point Energies -311.384995 Eh
Sum of electronic and thermal Energies -311.377516 Eh
Sum of electronic and thermal Enthalpies -311.376571 Eh
Sum of electronic and thermal Free Energies -311.416295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4969 0.4534 0.0341 0.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7738 -47.2678 -50.9803 0.5344 -0.3301 1.9727

Report data Creative Commons License
This HTML file Creative Commons License