GENERAL INFO

Title: 000137296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.023035558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2633 0.1542 0.1713 2.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9382 -85.6923 -90.9899 1.5027 -5.9823 2.4411

JOB |

Energies

Energy Value Units
SCF Done: -620.023034248 Eh
Zero-point correction 0.312190 Eh
Thermal correction to Energy 0.331073 Eh
Thermal correction to Enthalpy 0.332017 Eh
Thermal correction to Gibbs Free Energy 0.264091 Eh
Sum of electronic and zero-point Energies -619.710844 Eh
Sum of electronic and thermal Energies -619.691961 Eh
Sum of electronic and thermal Enthalpies -619.691017 Eh
Sum of electronic and thermal Free Energies -619.758943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 -0.1351 -0.1695 2.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0266 -85.6508 -91.0207 -1.5955 5.9852 2.3592

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