GENERAL INFO

Title: 000031431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.862884322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -2.6041 0.0017 2.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1344 -88.4655 -88.5152 0.0356 2.4241 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -656.862872554 Eh
Zero-point correction 0.300854 Eh
Thermal correction to Energy 0.316461 Eh
Thermal correction to Enthalpy 0.317405 Eh
Thermal correction to Gibbs Free Energy 0.255937 Eh
Sum of electronic and zero-point Energies -656.562018 Eh
Sum of electronic and thermal Energies -656.546412 Eh
Sum of electronic and thermal Enthalpies -656.545468 Eh
Sum of electronic and thermal Free Energies -656.606935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.6041 -0.0126 2.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1603 -88.5489 -88.4892 -0.0060 2.4476 -0.0185

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