GENERAL INFO

Title: 000231585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.923487546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 0.7741 2.8745 3.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1752 -81.9521 -88.4858 1.2310 4.3083 -0.8906

JOB |

Energies

Energy Value Units
SCF Done: -544.923450271 Eh
Zero-point correction 0.308918 Eh
Thermal correction to Energy 0.325919 Eh
Thermal correction to Enthalpy 0.326864 Eh
Thermal correction to Gibbs Free Energy 0.265499 Eh
Sum of electronic and zero-point Energies -544.614532 Eh
Sum of electronic and thermal Energies -544.597531 Eh
Sum of electronic and thermal Enthalpies -544.596587 Eh
Sum of electronic and thermal Free Energies -544.657951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7607 -2.8384 1.0220 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8883 -86.8590 -83.6860 3.8631 -1.0912 3.3860

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