GENERAL INFO

Title: 000291369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.496286470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.6165 -0.0004 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5464 -95.8746 -90.8137 -0.0004 -0.2761 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -765.496286470 Eh
Zero-point correction 0.231279 Eh
Thermal correction to Energy 0.249791 Eh
Thermal correction to Enthalpy 0.250735 Eh
Thermal correction to Gibbs Free Energy 0.178969 Eh
Sum of electronic and zero-point Energies -765.265008 Eh
Sum of electronic and thermal Energies -765.246496 Eh
Sum of electronic and thermal Enthalpies -765.245552 Eh
Sum of electronic and thermal Free Energies -765.317317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6165 -0.0005 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5463 -96.6502 -90.8138 -0.0001 -0.2732 0.0035

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