GENERAL INFO

Title: 000251306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155132
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: -620.037219523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3547 -0.2134 -3.1914 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6267 -85.4887 -92.1580 -4.2243 -1.5891 4.9545

JOB |

Energies

Energy Value Units
SCF Done: -620.037267466 Eh
Zero-point correction 0.312486 Eh
Thermal correction to Energy 0.330357 Eh
Thermal correction to Enthalpy 0.331301 Eh
Thermal correction to Gibbs Free Energy 0.266869 Eh
Sum of electronic and zero-point Energies -619.724782 Eh
Sum of electronic and thermal Energies -619.706911 Eh
Sum of electronic and thermal Enthalpies -619.705967 Eh
Sum of electronic and thermal Free Energies -619.770399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3981 0.1975 -3.1733 3.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3618 -86.9505 -91.1258 -4.0687 -2.0770 5.4052

Report data Creative Commons License
This HTML file Creative Commons License