GENERAL INFO

Title: 000013406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -425.995377269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0184 2.4099 1.0095 3.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3706 -64.7445 -59.5649 -5.1551 -4.3720 -0.4250

JOB |

Energies

Energy Value Units
SCF Done: -425.995368473 Eh
Zero-point correction 0.208200 Eh
Thermal correction to Energy 0.217871 Eh
Thermal correction to Enthalpy 0.218815 Eh
Thermal correction to Gibbs Free Energy 0.172646 Eh
Sum of electronic and zero-point Energies -425.787169 Eh
Sum of electronic and thermal Energies -425.777497 Eh
Sum of electronic and thermal Enthalpies -425.776553 Eh
Sum of electronic and thermal Free Energies -425.822722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9589 -2.6573 -0.0576 3.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9637 -63.4374 -60.8937 6.7031 1.5154 0.1050

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