GENERAL INFO

Title: 000022698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17971
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: -348.618023961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5652 0.4675 0.2621 1.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5183 -46.0994 -48.6865 0.6419 2.7141 -1.7499

JOB |

Energies

Energy Value Units
SCF Done: -348.618024247 Eh
Zero-point correction 0.169820 Eh
Thermal correction to Energy 0.180143 Eh
Thermal correction to Enthalpy 0.181087 Eh
Thermal correction to Gibbs Free Energy 0.135300 Eh
Sum of electronic and zero-point Energies -348.448205 Eh
Sum of electronic and thermal Energies -348.437881 Eh
Sum of electronic and thermal Enthalpies -348.436937 Eh
Sum of electronic and thermal Free Energies -348.482725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5515 0.5090 -0.2658 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5630 -45.8425 -48.8052 -0.5569 2.6516 1.6503

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