GENERAL INFO

Title: 000170433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102420
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: -658.150296857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7872 -0.4952 1.0743 2.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1614 -91.9918 -89.7601 -4.0975 7.8557 3.1154

JOB |

Energies

Energy Value Units
SCF Done: -658.150230282 Eh
Zero-point correction 0.322142 Eh
Thermal correction to Energy 0.338811 Eh
Thermal correction to Enthalpy 0.339756 Eh
Thermal correction to Gibbs Free Energy 0.276805 Eh
Sum of electronic and zero-point Energies -657.828089 Eh
Sum of electronic and thermal Energies -657.811419 Eh
Sum of electronic and thermal Enthalpies -657.810475 Eh
Sum of electronic and thermal Free Energies -657.873425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7623 0.5725 1.0771 2.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8748 -92.3643 -89.7487 -4.5010 -7.8126 -3.2630

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