GENERAL INFO

Title: 000118133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.812542602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1631 -0.9296 -1.2179 5.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5970 -82.6804 -85.3046 5.5010 4.3627 -0.2507

JOB |

Energies

Energy Value Units
SCF Done: -581.812547003 Eh
Zero-point correction 0.299276 Eh
Thermal correction to Energy 0.313329 Eh
Thermal correction to Enthalpy 0.314273 Eh
Thermal correction to Gibbs Free Energy 0.258403 Eh
Sum of electronic and zero-point Energies -581.513271 Eh
Sum of electronic and thermal Energies -581.499218 Eh
Sum of electronic and thermal Enthalpies -581.498274 Eh
Sum of electronic and thermal Free Energies -581.554144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1550 0.9288 1.2522 5.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8120 -82.7264 -85.3897 -5.7434 -4.7499 -0.3303

Report data Creative Commons License
This HTML file Creative Commons License