GENERAL INFO

Title: 000114572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -658.130219831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1939 2.7018 -2.9275 4.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9053 -94.5602 -94.6050 10.3974 0.5286 -1.6647

JOB |

Energies

Energy Value Units
SCF Done: -658.130213368 Eh
Zero-point correction 0.317905 Eh
Thermal correction to Energy 0.337488 Eh
Thermal correction to Enthalpy 0.338433 Eh
Thermal correction to Gibbs Free Energy 0.266204 Eh
Sum of electronic and zero-point Energies -657.812308 Eh
Sum of electronic and thermal Energies -657.792725 Eh
Sum of electronic and thermal Enthalpies -657.791781 Eh
Sum of electronic and thermal Free Energies -657.864009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2405 2.7479 -2.8481 4.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6559 -94.5067 -95.2740 10.2206 0.5779 -1.5580

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