GENERAL INFO

Title: 000020434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.022806346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0974 -0.0731 0.5329 1.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9412 -61.6927 -54.2226 -0.0165 1.8794 -1.4834

JOB |

Energies

Energy Value Units
SCF Done: -425.022832282 Eh
Zero-point correction 0.200020 Eh
Thermal correction to Energy 0.210333 Eh
Thermal correction to Enthalpy 0.211277 Eh
Thermal correction to Gibbs Free Energy 0.165014 Eh
Sum of electronic and zero-point Energies -424.822812 Eh
Sum of electronic and thermal Energies -424.812500 Eh
Sum of electronic and thermal Enthalpies -424.811555 Eh
Sum of electronic and thermal Free Energies -424.857818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0946 0.0574 -0.5403 1.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8642 -61.7999 -54.0721 0.0098 -1.9443 -1.1905

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