GENERAL INFO

Title: 000235118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137720
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: -765.575794764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6367 -1.0086 -1.1626 3.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6552 -91.2219 -98.2043 -5.5285 -7.4937 0.0761

JOB |

Energies

Energy Value Units
SCF Done: -765.575776095 Eh
Zero-point correction 0.235241 Eh
Thermal correction to Energy 0.251926 Eh
Thermal correction to Enthalpy 0.252870 Eh
Thermal correction to Gibbs Free Energy 0.189800 Eh
Sum of electronic and zero-point Energies -765.340535 Eh
Sum of electronic and thermal Energies -765.323850 Eh
Sum of electronic and thermal Enthalpies -765.322906 Eh
Sum of electronic and thermal Free Energies -765.385976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5758 -1.6204 -0.2464 3.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0407 -94.5537 -95.3311 -8.2558 -1.9272 -3.9946

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