GENERAL INFO

Title: 000178404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104616
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: -423.832736809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 2.0999 0.8699 2.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8281 -56.9770 -56.2095 -1.2038 3.9279 1.3701

JOB |

Energies

Energy Value Units
SCF Done: -423.832701372 Eh
Zero-point correction 0.181172 Eh
Thermal correction to Energy 0.189151 Eh
Thermal correction to Enthalpy 0.190095 Eh
Thermal correction to Gibbs Free Energy 0.149378 Eh
Sum of electronic and zero-point Energies -423.651530 Eh
Sum of electronic and thermal Energies -423.643551 Eh
Sum of electronic and thermal Enthalpies -423.642607 Eh
Sum of electronic and thermal Free Energies -423.683324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5241 2.1370 0.7717 2.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8192 -56.9226 -56.3711 -1.0836 3.9314 1.3935

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