GENERAL INFO

Title: 000016275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10853
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: -348.689177294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9124 1.8711 -1.4962 3.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0345 -48.7977 -49.4530 4.0578 -3.3879 0.9768

JOB |

Energies

Energy Value Units
SCF Done: -348.689156822 Eh
Zero-point correction 0.175583 Eh
Thermal correction to Energy 0.183435 Eh
Thermal correction to Enthalpy 0.184379 Eh
Thermal correction to Gibbs Free Energy 0.143318 Eh
Sum of electronic and zero-point Energies -348.513574 Eh
Sum of electronic and thermal Energies -348.505722 Eh
Sum of electronic and thermal Enthalpies -348.504777 Eh
Sum of electronic and thermal Free Energies -348.545839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9078 1.8002 1.5861 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0985 -48.6766 -49.6085 -3.9171 -3.6471 -0.9680

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