GENERAL INFO

Title: 000011980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.578813234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1683 -3.2674 -0.0008 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6352 -63.0239 -59.3438 0.6701 0.0056 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -496.578808387 Eh
Zero-point correction 0.137187 Eh
Thermal correction to Energy 0.146943 Eh
Thermal correction to Enthalpy 0.147887 Eh
Thermal correction to Gibbs Free Energy 0.100713 Eh
Sum of electronic and zero-point Energies -496.441621 Eh
Sum of electronic and thermal Energies -496.431865 Eh
Sum of electronic and thermal Enthalpies -496.430921 Eh
Sum of electronic and thermal Free Energies -496.478096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0954 -3.2703 0.0001 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6482 -63.0357 -59.3439 -1.6766 0.0029 -0.0004

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