GENERAL INFO

Title: 000223521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.283747949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6850 -0.7908 -0.7945 5.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6204 -96.3419 -81.7814 2.1362 0.0366 0.4209

JOB |

Energies

Energy Value Units
SCF Done: -689.283843845 Eh
Zero-point correction 0.211805 Eh
Thermal correction to Energy 0.225006 Eh
Thermal correction to Enthalpy 0.225950 Eh
Thermal correction to Gibbs Free Energy 0.170663 Eh
Sum of electronic and zero-point Energies -689.072039 Eh
Sum of electronic and thermal Energies -689.058838 Eh
Sum of electronic and thermal Enthalpies -689.057894 Eh
Sum of electronic and thermal Free Energies -689.113180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7185 0.4223 -0.8348 5.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9259 -95.6591 -82.4927 2.2701 -1.4686 3.3355

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