GENERAL INFO

Title: 000273707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.394843813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3695 0.2806 -0.2642 2.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5122 -77.8008 -96.3993 1.0772 -0.5593 2.5792

JOB |

Energies

Energy Value Units
SCF Done: -764.394827520 Eh
Zero-point correction 0.212506 Eh
Thermal correction to Energy 0.227454 Eh
Thermal correction to Enthalpy 0.228398 Eh
Thermal correction to Gibbs Free Energy 0.167946 Eh
Sum of electronic and zero-point Energies -764.182321 Eh
Sum of electronic and thermal Energies -764.167374 Eh
Sum of electronic and thermal Enthalpies -764.166429 Eh
Sum of electronic and thermal Free Energies -764.226881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3812 0.2139 -0.2169 2.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0502 -77.6952 -96.3648 0.6773 -0.6118 2.4147

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