GENERAL INFO

Title: 000061167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -575.081521476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3210 0.7961 -2.0025 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5047 -68.4716 -73.6004 -0.8884 1.5218 5.6597

JOB |

Energies

Energy Value Units
SCF Done: -575.081520420 Eh
Zero-point correction 0.192836 Eh
Thermal correction to Energy 0.205382 Eh
Thermal correction to Enthalpy 0.206327 Eh
Thermal correction to Gibbs Free Energy 0.150835 Eh
Sum of electronic and zero-point Energies -574.888684 Eh
Sum of electronic and thermal Energies -574.876138 Eh
Sum of electronic and thermal Enthalpies -574.875194 Eh
Sum of electronic and thermal Free Energies -574.930685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2869 0.8420 -2.0059 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9934 -68.4797 -73.5058 -0.3563 0.8903 5.6655

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