GENERAL INFO

Title: 000138322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -386.741516799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5655 -2.5442 0.5964 4.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5085 -53.9620 -54.9217 6.1046 -0.3665 0.6423

JOB |

Energies

Energy Value Units
SCF Done: -386.741515807 Eh
Zero-point correction 0.178924 Eh
Thermal correction to Energy 0.188045 Eh
Thermal correction to Enthalpy 0.188989 Eh
Thermal correction to Gibbs Free Energy 0.145649 Eh
Sum of electronic and zero-point Energies -386.562592 Eh
Sum of electronic and thermal Energies -386.553471 Eh
Sum of electronic and thermal Enthalpies -386.552527 Eh
Sum of electronic and thermal Free Energies -386.595866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5541 2.5810 -0.4984 4.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1352 -53.9193 -54.8791 -6.3497 0.1170 0.4336

Report data Creative Commons License
This HTML file Creative Commons License