GENERAL INFO

Title: 000292637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180985
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: -690.475529236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9794 -1.1866 -3.0338 4.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9879 -85.6804 -96.5407 2.7897 -6.9442 4.1691

JOB |

Energies

Energy Value Units
SCF Done: -690.475498423 Eh
Zero-point correction 0.231468 Eh
Thermal correction to Energy 0.247163 Eh
Thermal correction to Enthalpy 0.248108 Eh
Thermal correction to Gibbs Free Energy 0.184687 Eh
Sum of electronic and zero-point Energies -690.244031 Eh
Sum of electronic and thermal Energies -690.228335 Eh
Sum of electronic and thermal Enthalpies -690.227391 Eh
Sum of electronic and thermal Free Energies -690.290811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0108 -2.4678 -2.0816 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2598 -85.2712 -95.6635 -0.1989 -7.1048 -1.3835

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