GENERAL INFO

Title: 000250482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2
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: -652.097657389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5726 0.8200 -1.4312 3.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8482 -91.0396 -86.0502 -0.9293 -2.8155 -1.9154

JOB |

Energies

Energy Value Units
SCF Done: -652.097661156 Eh
Zero-point correction 0.210029 Eh
Thermal correction to Energy 0.224562 Eh
Thermal correction to Enthalpy 0.225506 Eh
Thermal correction to Gibbs Free Energy 0.166264 Eh
Sum of electronic and zero-point Energies -651.887632 Eh
Sum of electronic and thermal Energies -651.873099 Eh
Sum of electronic and thermal Enthalpies -651.872155 Eh
Sum of electronic and thermal Free Energies -651.931397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6470 -1.5007 0.2787 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6538 -85.1994 -91.5252 2.9344 2.6110 0.6692

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