GENERAL INFO

Title: 000007837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.724625057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3157 -3.4276 0.0786 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4093 -61.3417 -57.4718 1.7676 2.0510 0.8392

JOB |

Energies

Energy Value Units
SCF Done: -497.724617044 Eh
Zero-point correction 0.157374 Eh
Thermal correction to Energy 0.168420 Eh
Thermal correction to Enthalpy 0.169364 Eh
Thermal correction to Gibbs Free Energy 0.118612 Eh
Sum of electronic and zero-point Energies -497.567243 Eh
Sum of electronic and thermal Energies -497.556197 Eh
Sum of electronic and thermal Enthalpies -497.555253 Eh
Sum of electronic and thermal Free Energies -497.606005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3954 3.3881 0.2407 3.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4720 -61.7311 -57.2621 -1.5250 -2.0914 0.6061

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