GENERAL INFO

Title: 000237321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144589
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: -574.081557862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6994 -0.3351 -0.4755 0.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3555 -69.2613 -62.0016 8.2658 -5.2137 6.0203

JOB |

Energies

Energy Value Units
SCF Done: -574.081546642 Eh
Zero-point correction 0.187592 Eh
Thermal correction to Energy 0.198595 Eh
Thermal correction to Enthalpy 0.199539 Eh
Thermal correction to Gibbs Free Energy 0.150478 Eh
Sum of electronic and zero-point Energies -573.893955 Eh
Sum of electronic and thermal Energies -573.882952 Eh
Sum of electronic and thermal Enthalpies -573.882008 Eh
Sum of electronic and thermal Free Energies -573.931069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7115 -0.3525 -0.4447 0.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4038 -68.5406 -63.7006 7.1005 -5.7555 7.0973

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