GENERAL INFO

Title: 000297901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188809
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: -764.412246805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5063 -0.0001 1.8103 7.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7669 -105.5459 -82.3662 0.0034 -9.4241 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -764.412252644 Eh
Zero-point correction 0.215189 Eh
Thermal correction to Energy 0.229778 Eh
Thermal correction to Enthalpy 0.230722 Eh
Thermal correction to Gibbs Free Energy 0.171829 Eh
Sum of electronic and zero-point Energies -764.197064 Eh
Sum of electronic and thermal Energies -764.182475 Eh
Sum of electronic and thermal Enthalpies -764.181531 Eh
Sum of electronic and thermal Free Energies -764.240423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5376 0.0007 -1.6756 7.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6275 -105.5460 -82.8620 -0.0049 9.7163 -0.0044

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