GENERAL INFO

Title: 000021258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14443
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: -498.997334792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1050 -1.4139 0.0133 1.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1901 -66.8587 -57.6111 -20.0364 -0.0600 -0.0577

JOB |

Energies

Energy Value Units
SCF Done: -498.997333606 Eh
Zero-point correction 0.178889 Eh
Thermal correction to Energy 0.189929 Eh
Thermal correction to Enthalpy 0.190873 Eh
Thermal correction to Gibbs Free Energy 0.139750 Eh
Sum of electronic and zero-point Energies -498.818444 Eh
Sum of electronic and thermal Energies -498.807404 Eh
Sum of electronic and thermal Enthalpies -498.806460 Eh
Sum of electronic and thermal Free Energies -498.857584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1382 -1.3872 0.0173 1.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2397 -67.8238 -57.6108 -19.8273 0.0171 -0.0017

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