GENERAL INFO

Title: 000165553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.122773087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5059 -0.0962 1.3452 2.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6797 -75.5899 -81.6092 2.6221 -0.4979 0.2107

JOB |

Energies

Energy Value Units
SCF Done: -613.122814762 Eh
Zero-point correction 0.199499 Eh
Thermal correction to Energy 0.211052 Eh
Thermal correction to Enthalpy 0.211996 Eh
Thermal correction to Gibbs Free Energy 0.161622 Eh
Sum of electronic and zero-point Energies -612.923316 Eh
Sum of electronic and thermal Energies -612.911763 Eh
Sum of electronic and thermal Enthalpies -612.910819 Eh
Sum of electronic and thermal Free Energies -612.961193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5462 0.8745 0.9644 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7895 -78.3107 -79.0423 1.5795 -1.6952 -2.9599

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