GENERAL INFO

Title: 000252688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158999
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: -574.092355229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4716 -0.0813 1.2324 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4300 -64.2315 -70.4472 -0.8736 -1.6334 1.6390

JOB |

Energies

Energy Value Units
SCF Done: -574.092289227 Eh
Zero-point correction 0.188853 Eh
Thermal correction to Energy 0.199227 Eh
Thermal correction to Enthalpy 0.200171 Eh
Thermal correction to Gibbs Free Energy 0.153373 Eh
Sum of electronic and zero-point Energies -573.903436 Eh
Sum of electronic and thermal Energies -573.893062 Eh
Sum of electronic and thermal Enthalpies -573.892118 Eh
Sum of electronic and thermal Free Energies -573.938917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3814 -1.1110 0.7402 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3480 -69.5182 -65.2086 -0.0090 -1.4610 2.8972

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