GENERAL INFO

Title: 000014489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9290
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: -423.834499837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1313 1.1998 -1.0016 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0318 -55.8361 -54.7575 -7.2659 3.5226 2.6337

JOB |

Energies

Energy Value Units
SCF Done: -423.834496925 Eh
Zero-point correction 0.174657 Eh
Thermal correction to Energy 0.185412 Eh
Thermal correction to Enthalpy 0.186356 Eh
Thermal correction to Gibbs Free Energy 0.136504 Eh
Sum of electronic and zero-point Energies -423.659840 Eh
Sum of electronic and thermal Energies -423.649085 Eh
Sum of electronic and thermal Enthalpies -423.648141 Eh
Sum of electronic and thermal Free Energies -423.697993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1198 -1.2746 0.9310 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9273 -56.3219 -54.4973 7.3737 -3.2778 2.5741

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