GENERAL INFO

Title: 000229844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.781841170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4577 3.8351 -0.8708 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7795 -64.8532 -58.6226 12.7416 -2.9054 1.2025

JOB |

Energies

Energy Value Units
SCF Done: -497.781840816 Eh
Zero-point correction 0.159957 Eh
Thermal correction to Energy 0.170031 Eh
Thermal correction to Enthalpy 0.170975 Eh
Thermal correction to Gibbs Free Energy 0.124806 Eh
Sum of electronic and zero-point Energies -497.621884 Eh
Sum of electronic and thermal Energies -497.611810 Eh
Sum of electronic and thermal Enthalpies -497.610865 Eh
Sum of electronic and thermal Free Energies -497.657035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6552 -4.6259 0.7613 5.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5746 -70.5972 -58.3161 -10.9190 0.3757 0.7401

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