GENERAL INFO

Title: 000034661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27983
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: -496.585867761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2422 2.7053 -0.3730 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6202 -54.5044 -58.0915 -9.8225 0.0902 2.8665

JOB |

Energies

Energy Value Units
SCF Done: -496.585886242 Eh
Zero-point correction 0.137268 Eh
Thermal correction to Energy 0.146862 Eh
Thermal correction to Enthalpy 0.147806 Eh
Thermal correction to Gibbs Free Energy 0.102565 Eh
Sum of electronic and zero-point Energies -496.448618 Eh
Sum of electronic and thermal Energies -496.439024 Eh
Sum of electronic and thermal Enthalpies -496.438080 Eh
Sum of electronic and thermal Free Energies -496.483321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8482 -2.2274 -0.7896 3.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6675 -49.6338 -58.8047 -6.9752 -2.0254 -1.2038

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