GENERAL INFO

Title: 000249915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.302502909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2736 -0.4786 -1.2958 1.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0685 -80.9603 -86.6221 -1.5333 4.8280 -8.6794

JOB |

Energies

Energy Value Units
SCF Done: -615.302446198 Eh
Zero-point correction 0.225380 Eh
Thermal correction to Energy 0.239631 Eh
Thermal correction to Enthalpy 0.240576 Eh
Thermal correction to Gibbs Free Energy 0.182164 Eh
Sum of electronic and zero-point Energies -615.077066 Eh
Sum of electronic and thermal Energies -615.062815 Eh
Sum of electronic and thermal Enthalpies -615.061871 Eh
Sum of electronic and thermal Free Energies -615.120282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3145 0.2860 -1.3429 1.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7492 -79.2802 -88.5207 -0.9631 -5.4413 7.1716

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