GENERAL INFO

Title: 000089225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -348.625059254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0229 -0.4212 1.6168 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1526 -46.6087 -51.6462 1.4369 -2.4817 -1.3964

JOB |

Energies

Energy Value Units
SCF Done: -348.625054582 Eh
Zero-point correction 0.170609 Eh
Thermal correction to Energy 0.180360 Eh
Thermal correction to Enthalpy 0.181304 Eh
Thermal correction to Gibbs Free Energy 0.135583 Eh
Sum of electronic and zero-point Energies -348.454446 Eh
Sum of electronic and thermal Energies -348.444694 Eh
Sum of electronic and thermal Enthalpies -348.443750 Eh
Sum of electronic and thermal Free Energies -348.489471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9919 0.3896 1.6439 1.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4300 -46.7249 -51.4551 1.2847 2.5902 1.4212

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