GENERAL INFO

Title: 000029373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22447
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: -423.842248904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0169 -1.2636 -0.0209 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0664 -59.2857 -55.4001 3.0258 3.1056 -0.4814

JOB |

Energies

Energy Value Units
SCF Done: -423.842251271 Eh
Zero-point correction 0.176599 Eh
Thermal correction to Energy 0.187374 Eh
Thermal correction to Enthalpy 0.188318 Eh
Thermal correction to Gibbs Free Energy 0.138983 Eh
Sum of electronic and zero-point Energies -423.665652 Eh
Sum of electronic and thermal Energies -423.654877 Eh
Sum of electronic and thermal Enthalpies -423.653933 Eh
Sum of electronic and thermal Free Energies -423.703268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 -1.2821 -0.0208 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4084 -59.3629 -55.4065 3.1004 3.1347 -0.5331

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