GENERAL INFO

Title: 000088332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56561
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: -425.999215410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0629 -3.6353 0.3017 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4605 -66.1329 -61.2558 0.8384 0.0649 0.6125

JOB |

Energies

Energy Value Units
SCF Done: -425.999211880 Eh
Zero-point correction 0.206766 Eh
Thermal correction to Energy 0.217565 Eh
Thermal correction to Enthalpy 0.218509 Eh
Thermal correction to Gibbs Free Energy 0.171410 Eh
Sum of electronic and zero-point Energies -425.792446 Eh
Sum of electronic and thermal Energies -425.781647 Eh
Sum of electronic and thermal Enthalpies -425.780703 Eh
Sum of electronic and thermal Free Energies -425.827802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1506 3.6331 0.2964 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5217 -66.0792 -61.2608 1.2057 -0.0692 -0.6661

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