GENERAL INFO

Title: 000231970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.115926776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7689 -0.4418 -0.1142 0.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8395 -69.1461 -62.0757 0.3755 2.7047 3.0394

JOB |

Energies

Energy Value Units
SCF Done: -574.115939348 Eh
Zero-point correction 0.187062 Eh
Thermal correction to Energy 0.198763 Eh
Thermal correction to Enthalpy 0.199708 Eh
Thermal correction to Gibbs Free Energy 0.147720 Eh
Sum of electronic and zero-point Energies -573.928878 Eh
Sum of electronic and thermal Energies -573.917176 Eh
Sum of electronic and thermal Enthalpies -573.916232 Eh
Sum of electronic and thermal Free Energies -573.968220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7572 -0.1352 0.4568 0.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5008 -63.1387 -68.7336 1.7350 -1.0976 -3.6020

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