GENERAL INFO

Title: 000244662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -498.991476538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3009 -2.8022 -0.3736 3.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8649 -62.8524 -58.7102 -3.4006 0.5693 -0.4666

JOB |

Energies

Energy Value Units
SCF Done: -498.991413720 Eh
Zero-point correction 0.182482 Eh
Thermal correction to Energy 0.193353 Eh
Thermal correction to Enthalpy 0.194297 Eh
Thermal correction to Gibbs Free Energy 0.145187 Eh
Sum of electronic and zero-point Energies -498.808931 Eh
Sum of electronic and thermal Energies -498.798061 Eh
Sum of electronic and thermal Enthalpies -498.797116 Eh
Sum of electronic and thermal Free Energies -498.846227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3055 -2.7260 0.7404 3.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8766 -62.8825 -58.9969 3.4038 0.2181 1.2621

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