GENERAL INFO

Title: 000236297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.091982023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1278 1.6278 0.8820 2.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9460 -89.1335 -88.5016 0.5414 0.1204 1.3916

JOB |

Energies

Energy Value Units
SCF Done: -620.092122889 Eh
Zero-point correction 0.321040 Eh
Thermal correction to Energy 0.335439 Eh
Thermal correction to Enthalpy 0.336383 Eh
Thermal correction to Gibbs Free Energy 0.281123 Eh
Sum of electronic and zero-point Energies -619.771083 Eh
Sum of electronic and thermal Energies -619.756684 Eh
Sum of electronic and thermal Enthalpies -619.755740 Eh
Sum of electronic and thermal Free Energies -619.811000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1370 -1.7067 0.7024 2.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0173 -88.8586 -88.7970 0.3782 -0.1664 -1.4571

Report data Creative Commons License
This HTML file Creative Commons License