GENERAL INFO

Title: 000278203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -768.001828377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4064 -2.1133 0.8377 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6619 -93.1049 -101.5835 13.9400 12.3033 -3.8412

JOB |

Energies

Energy Value Units
SCF Done: -768.001821838 Eh
Zero-point correction 0.278942 Eh
Thermal correction to Energy 0.297225 Eh
Thermal correction to Enthalpy 0.298169 Eh
Thermal correction to Gibbs Free Energy 0.230321 Eh
Sum of electronic and zero-point Energies -767.722880 Eh
Sum of electronic and thermal Energies -767.704597 Eh
Sum of electronic and thermal Enthalpies -767.703652 Eh
Sum of electronic and thermal Free Energies -767.771501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1740 2.0531 -1.0433 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5906 -91.0149 -101.7114 -15.1207 -10.8898 -4.1126

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