GENERAL INFO

Title: 000092587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59886
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: -348.622070727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4378 -1.2207 -0.7146 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6928 -48.8612 -46.8529 -3.4935 -2.6722 -1.3563

JOB |

Energies

Energy Value Units
SCF Done: -348.622073295 Eh
Zero-point correction 0.171688 Eh
Thermal correction to Energy 0.181277 Eh
Thermal correction to Enthalpy 0.182221 Eh
Thermal correction to Gibbs Free Energy 0.135903 Eh
Sum of electronic and zero-point Energies -348.450386 Eh
Sum of electronic and thermal Energies -348.440797 Eh
Sum of electronic and thermal Enthalpies -348.439853 Eh
Sum of electronic and thermal Free Energies -348.486171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4207 1.2069 0.7919 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8600 -48.7751 -47.0603 3.5384 2.9469 -1.5355

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