GENERAL INFO

Title: 000016143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.813358765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7810 1.5704 0.0112 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3081 -79.4955 -89.6658 -9.9135 2.6606 -2.7035

JOB |

Energies

Energy Value Units
SCF Done: -581.813342245 Eh
Zero-point correction 0.296890 Eh
Thermal correction to Energy 0.312576 Eh
Thermal correction to Enthalpy 0.313520 Eh
Thermal correction to Gibbs Free Energy 0.251280 Eh
Sum of electronic and zero-point Energies -581.516453 Eh
Sum of electronic and thermal Energies -581.500766 Eh
Sum of electronic and thermal Enthalpies -581.499822 Eh
Sum of electronic and thermal Free Energies -581.562063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -1.3806 0.7482 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6668 -79.5699 -89.6295 -10.3379 2.5039 -2.7517

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