GENERAL INFO

Title: 000136352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69692
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: -423.840968856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2753 -1.4601 -2.7721 5.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6670 -53.3431 -54.4600 -4.2921 -5.1017 -1.5951

JOB |

Energies

Energy Value Units
SCF Done: -423.840960007 Eh
Zero-point correction 0.181120 Eh
Thermal correction to Energy 0.189706 Eh
Thermal correction to Enthalpy 0.190650 Eh
Thermal correction to Gibbs Free Energy 0.147948 Eh
Sum of electronic and zero-point Energies -423.659840 Eh
Sum of electronic and thermal Energies -423.651254 Eh
Sum of electronic and thermal Enthalpies -423.650310 Eh
Sum of electronic and thermal Free Energies -423.693012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1901 1.7416 2.7390 5.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6933 -53.9769 -54.4116 4.9746 5.1309 -1.9263

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