GENERAL INFO

Title: 000288672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.428600735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 0.7082 -2.1691 2.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6380 -86.7758 -92.3642 3.3463 0.8987 -8.4215

JOB |

Energies

Energy Value Units
SCF Done: -690.428631696 Eh
Zero-point correction 0.229974 Eh
Thermal correction to Energy 0.245788 Eh
Thermal correction to Enthalpy 0.246732 Eh
Thermal correction to Gibbs Free Energy 0.185337 Eh
Sum of electronic and zero-point Energies -690.198658 Eh
Sum of electronic and thermal Energies -690.182844 Eh
Sum of electronic and thermal Enthalpies -690.181900 Eh
Sum of electronic and thermal Free Energies -690.243295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8060 -1.0109 -2.0638 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1645 -84.4763 -94.1325 4.5268 -2.0419 7.3080

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