GENERAL INFO

Title: 000299223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188235
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: -764.440694012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2603 -4.7421 -1.8702 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5008 -96.9583 -100.4628 -8.4868 -8.8600 -5.4904

JOB |

Energies

Energy Value Units
SCF Done: -764.440635199 Eh
Zero-point correction 0.215825 Eh
Thermal correction to Energy 0.230450 Eh
Thermal correction to Enthalpy 0.231394 Eh
Thermal correction to Gibbs Free Energy 0.172207 Eh
Sum of electronic and zero-point Energies -764.224810 Eh
Sum of electronic and thermal Energies -764.210185 Eh
Sum of electronic and thermal Enthalpies -764.209241 Eh
Sum of electronic and thermal Free Energies -764.268428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0421 4.4220 -0.8485 6.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2979 -98.2210 -95.0249 15.2569 1.3485 -3.1959

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