GENERAL INFO

Title: 000029736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.462032401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7396 2.3971 0.2365 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5106 -85.9514 -91.9102 -2.7760 -0.9836 -0.4527

JOB |

Energies

Energy Value Units
SCF Done: -690.462037689 Eh
Zero-point correction 0.231043 Eh
Thermal correction to Energy 0.245928 Eh
Thermal correction to Enthalpy 0.246873 Eh
Thermal correction to Gibbs Free Energy 0.189984 Eh
Sum of electronic and zero-point Energies -690.230995 Eh
Sum of electronic and thermal Energies -690.216109 Eh
Sum of electronic and thermal Enthalpies -690.215165 Eh
Sum of electronic and thermal Free Energies -690.272054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6860 -2.4848 0.1630 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5580 -85.9769 -91.8736 -2.9329 0.8949 0.6528

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