GENERAL INFO

Title: 000007827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.951545730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8179 0.3913 2.2052 2.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9480 -56.9218 -61.9014 -8.3763 -0.6758 -0.7934

JOB |

Energies

Energy Value Units
SCF Done: -498.951549716 Eh
Zero-point correction 0.179884 Eh
Thermal correction to Energy 0.191871 Eh
Thermal correction to Enthalpy 0.192815 Eh
Thermal correction to Gibbs Free Energy 0.139801 Eh
Sum of electronic and zero-point Energies -498.771666 Eh
Sum of electronic and thermal Energies -498.759679 Eh
Sum of electronic and thermal Enthalpies -498.758734 Eh
Sum of electronic and thermal Free Energies -498.811749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7984 0.4989 -2.1994 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4479 -57.0245 -61.7821 8.4771 -0.4662 1.1249

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