GENERAL INFO

Title: 000211260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.850044754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4276 1.5694 0.3483 5.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4947 -52.8125 -53.0420 -2.8335 -0.5929 -0.2413

JOB |

Energies

Energy Value Units
SCF Done: -423.850037300 Eh
Zero-point correction 0.178552 Eh
Thermal correction to Energy 0.187886 Eh
Thermal correction to Enthalpy 0.188830 Eh
Thermal correction to Gibbs Free Energy 0.144794 Eh
Sum of electronic and zero-point Energies -423.671486 Eh
Sum of electronic and thermal Energies -423.662152 Eh
Sum of electronic and thermal Enthalpies -423.661208 Eh
Sum of electronic and thermal Free Energies -423.705243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3564 1.7698 -0.4697 5.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0595 -53.0880 -53.0721 3.6401 -0.8267 0.2663

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