GENERAL INFO

Title: 000114438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94134
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: -425.954573975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0881 -0.3024 1.2879 1.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2816 -57.4928 -63.3040 -1.0101 2.2940 0.7694

JOB |

Energies

Energy Value Units
SCF Done: -425.954567850 Eh
Zero-point correction 0.205160 Eh
Thermal correction to Energy 0.216288 Eh
Thermal correction to Enthalpy 0.217232 Eh
Thermal correction to Gibbs Free Energy 0.167401 Eh
Sum of electronic and zero-point Energies -425.749408 Eh
Sum of electronic and thermal Energies -425.738280 Eh
Sum of electronic and thermal Enthalpies -425.737336 Eh
Sum of electronic and thermal Free Energies -425.787166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0892 -0.3799 1.2663 1.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6293 -57.7228 -63.1090 -1.0786 2.0059 1.2927

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