GENERAL INFO

Title: 000118283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 2
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: -618.932433975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7736 -0.0443 -1.1519 2.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7815 -84.2198 -84.1233 -0.1399 -7.9628 -0.1868

JOB |

Energies

Energy Value Units
SCF Done: -618.932405483 Eh
Zero-point correction 0.298778 Eh
Thermal correction to Energy 0.311869 Eh
Thermal correction to Enthalpy 0.312814 Eh
Thermal correction to Gibbs Free Energy 0.260008 Eh
Sum of electronic and zero-point Energies -618.633627 Eh
Sum of electronic and thermal Energies -618.620536 Eh
Sum of electronic and thermal Enthalpies -618.619592 Eh
Sum of electronic and thermal Free Energies -618.672398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6893 0.0156 1.2731 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5913 -84.2170 -85.2850 -0.0402 -8.2770 -0.0871

Report data Creative Commons License
This HTML file Creative Commons License