GENERAL INFO

Title: 000278226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177116
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: -690.445104039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2589 -0.5413 -2.0175 6.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7734 -77.2563 -90.6825 -7.1861 -0.3330 -2.4239

JOB |

Energies

Energy Value Units
SCF Done: -690.445185898 Eh
Zero-point correction 0.234324 Eh
Thermal correction to Energy 0.248235 Eh
Thermal correction to Enthalpy 0.249179 Eh
Thermal correction to Gibbs Free Energy 0.193531 Eh
Sum of electronic and zero-point Energies -690.210862 Eh
Sum of electronic and thermal Energies -690.196951 Eh
Sum of electronic and thermal Enthalpies -690.196007 Eh
Sum of electronic and thermal Free Energies -690.251655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0719 1.2826 2.2400 6.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7708 -79.4118 -90.8426 10.2354 0.7924 -2.5912

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