GENERAL INFO

Title: 000169950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102647
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: -656.892116494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4154 -3.8907 -1.4696 4.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6862 -99.1186 -91.7294 -5.7148 12.0801 -3.1066

JOB |

Energies

Energy Value Units
SCF Done: -656.892100626 Eh
Zero-point correction 0.299314 Eh
Thermal correction to Energy 0.315814 Eh
Thermal correction to Enthalpy 0.316759 Eh
Thermal correction to Gibbs Free Energy 0.253288 Eh
Sum of electronic and zero-point Energies -656.592787 Eh
Sum of electronic and thermal Energies -656.576286 Eh
Sum of electronic and thermal Enthalpies -656.575342 Eh
Sum of electronic and thermal Free Energies -656.638812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3836 -3.1255 2.7599 4.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2731 -95.6829 -94.7906 9.9358 9.1403 5.2991

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