GENERAL INFO

Title: 000268674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.264563738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0758 4.2534 -0.3911 6.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2311 -92.3654 -81.3939 -6.3991 -0.2020 5.2675

JOB |

Energies

Energy Value Units
SCF Done: -689.264543078 Eh
Zero-point correction 0.209927 Eh
Thermal correction to Energy 0.223547 Eh
Thermal correction to Enthalpy 0.224491 Eh
Thermal correction to Gibbs Free Energy 0.169468 Eh
Sum of electronic and zero-point Energies -689.054616 Eh
Sum of electronic and thermal Energies -689.040996 Eh
Sum of electronic and thermal Enthalpies -689.040052 Eh
Sum of electronic and thermal Free Energies -689.095075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0355 4.2812 0.5676 6.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3480 -92.5079 -81.9980 6.5786 -0.0341 -5.8843

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