GENERAL INFO

Title: 000206210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.788576813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2545 -0.4626 1.3176 1.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6605 -92.5923 -93.6441 -0.1570 -0.4685 -2.6314

JOB |

Energies

Energy Value Units
SCF Done: -766.788507787 Eh
Zero-point correction 0.259089 Eh
Thermal correction to Energy 0.275993 Eh
Thermal correction to Enthalpy 0.276938 Eh
Thermal correction to Gibbs Free Energy 0.211827 Eh
Sum of electronic and zero-point Energies -766.529419 Eh
Sum of electronic and thermal Energies -766.512514 Eh
Sum of electronic and thermal Enthalpies -766.511570 Eh
Sum of electronic and thermal Free Energies -766.576681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2238 -1.0994 0.8700 1.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5799 -90.5129 -95.6785 -0.3861 -0.4275 -0.6792

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