GENERAL INFO

Title: 000012700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10633
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: -348.681890360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6009 2.8160 0.1569 3.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8822 -53.7138 -49.6143 4.7831 -0.6260 -1.8386

JOB |

Energies

Energy Value Units
SCF Done: -348.681899918 Eh
Zero-point correction 0.170340 Eh
Thermal correction to Energy 0.180696 Eh
Thermal correction to Enthalpy 0.181641 Eh
Thermal correction to Gibbs Free Energy 0.134323 Eh
Sum of electronic and zero-point Energies -348.511559 Eh
Sum of electronic and thermal Energies -348.501203 Eh
Sum of electronic and thermal Enthalpies -348.500259 Eh
Sum of electronic and thermal Free Energies -348.547576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3741 2.9330 0.1632 3.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2872 -53.2768 -49.8569 4.3700 0.3493 -0.3675

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