GENERAL INFO

Title: 000296017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.282345772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 -0.0071 4.0142 4.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5254 -85.2903 -81.0482 4.3653 6.2527 1.9568

JOB |

Energies

Energy Value Units
SCF Done: -688.282354603 Eh
Zero-point correction 0.202545 Eh
Thermal correction to Energy 0.216860 Eh
Thermal correction to Enthalpy 0.217804 Eh
Thermal correction to Gibbs Free Energy 0.160166 Eh
Sum of electronic and zero-point Energies -688.079809 Eh
Sum of electronic and thermal Energies -688.065495 Eh
Sum of electronic and thermal Enthalpies -688.064551 Eh
Sum of electronic and thermal Free Energies -688.122189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2148 3.9621 1.0085 4.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6884 -81.9320 -86.2358 3.4594 -1.9920 -0.4114

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