GENERAL INFO

Title: 000170656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102289
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: -581.766786395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0833 -2.0384 -2.0220 2.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0106 -95.7078 -83.9048 0.7511 2.0673 -5.2221

JOB |

Energies

Energy Value Units
SCF Done: -581.766726260 Eh
Zero-point correction 0.293815 Eh
Thermal correction to Energy 0.310033 Eh
Thermal correction to Enthalpy 0.310977 Eh
Thermal correction to Gibbs Free Energy 0.248989 Eh
Sum of electronic and zero-point Energies -581.472911 Eh
Sum of electronic and thermal Energies -581.456693 Eh
Sum of electronic and thermal Enthalpies -581.455749 Eh
Sum of electronic and thermal Free Energies -581.517737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 -1.7879 -2.2373 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7909 -94.3038 -85.8184 0.0852 1.7063 -6.5831

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