GENERAL INFO

Title: 000021406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.842213596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5987 1.2649 -0.1398 4.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4103 -55.4936 -53.9364 0.2005 2.1583 2.3128

JOB |

Energies

Energy Value Units
SCF Done: -423.842269216 Eh
Zero-point correction 0.180453 Eh
Thermal correction to Energy 0.189275 Eh
Thermal correction to Enthalpy 0.190219 Eh
Thermal correction to Gibbs Free Energy 0.146874 Eh
Sum of electronic and zero-point Energies -423.661816 Eh
Sum of electronic and thermal Energies -423.652994 Eh
Sum of electronic and thermal Enthalpies -423.652050 Eh
Sum of electronic and thermal Free Energies -423.695396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5135 -1.5444 0.1073 4.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5025 -55.6850 -54.1859 -1.1761 -2.4940 2.2133

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