GENERAL INFO

Title: 000242160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146240
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: -765.457675780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1466 -1.6741 0.0286 1.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0892 -91.2890 -87.7267 0.9842 -2.1308 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -765.457643412 Eh
Zero-point correction 0.230415 Eh
Thermal correction to Energy 0.247830 Eh
Thermal correction to Enthalpy 0.248774 Eh
Thermal correction to Gibbs Free Energy 0.180605 Eh
Sum of electronic and zero-point Energies -765.227228 Eh
Sum of electronic and thermal Energies -765.209813 Eh
Sum of electronic and thermal Enthalpies -765.208869 Eh
Sum of electronic and thermal Free Energies -765.277038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 0.1069 1.6777 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1546 -87.5917 -91.5949 2.4175 -0.1206 -0.1869

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