GENERAL INFO

Title: 000234706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137993
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: -689.252494518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7501 -6.5069 0.4411 6.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7493 -93.1145 -83.0218 19.7717 1.2866 -0.0623

JOB |

Energies

Energy Value Units
SCF Done: -689.252514822 Eh
Zero-point correction 0.210251 Eh
Thermal correction to Energy 0.224398 Eh
Thermal correction to Enthalpy 0.225343 Eh
Thermal correction to Gibbs Free Energy 0.166670 Eh
Sum of electronic and zero-point Energies -689.042264 Eh
Sum of electronic and thermal Energies -689.028116 Eh
Sum of electronic and thermal Enthalpies -689.027172 Eh
Sum of electronic and thermal Free Energies -689.085844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9608 6.3335 -1.2814 6.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6489 -91.9053 -83.1718 -19.6117 1.4119 0.9220

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