GENERAL INFO

Title: 000081923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.841833699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 1.4945 0.3781 1.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3923 -51.4316 -64.8629 -1.6982 6.7875 3.6119

JOB |

Energies

Energy Value Units
SCF Done: -423.841811476 Eh
Zero-point correction 0.175163 Eh
Thermal correction to Energy 0.186406 Eh
Thermal correction to Enthalpy 0.187350 Eh
Thermal correction to Gibbs Free Energy 0.136597 Eh
Sum of electronic and zero-point Energies -423.666649 Eh
Sum of electronic and thermal Energies -423.655405 Eh
Sum of electronic and thermal Enthalpies -423.654461 Eh
Sum of electronic and thermal Free Energies -423.705215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0292 0.0165 1.5412 1.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8614 -64.3024 -51.7696 -8.4174 0.1218 0.1888

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