GENERAL INFO

Title: 000244294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.624679001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0028 0.0001 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5458 -94.4842 -97.0194 0.2308 15.3427 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -765.624693834 Eh
Zero-point correction 0.234778 Eh
Thermal correction to Energy 0.251640 Eh
Thermal correction to Enthalpy 0.252584 Eh
Thermal correction to Gibbs Free Energy 0.187045 Eh
Sum of electronic and zero-point Energies -765.389916 Eh
Sum of electronic and thermal Energies -765.373054 Eh
Sum of electronic and thermal Enthalpies -765.372110 Eh
Sum of electronic and thermal Free Energies -765.437649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3057 -95.2575 -94.4864 -16.5438 -0.0017 0.0069

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