GENERAL INFO

Title: 000091313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 4
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: -769.196496435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8145 -0.0284 0.0180 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0866 -108.8425 -96.8607 -2.5067 0.0012 0.1062

JOB |

Energies

Energy Value Units
SCF Done: -769.196498702 Eh
Zero-point correction 0.301570 Eh
Thermal correction to Energy 0.320826 Eh
Thermal correction to Enthalpy 0.321771 Eh
Thermal correction to Gibbs Free Energy 0.249552 Eh
Sum of electronic and zero-point Energies -768.894929 Eh
Sum of electronic and thermal Energies -768.875672 Eh
Sum of electronic and thermal Enthalpies -768.874728 Eh
Sum of electronic and thermal Free Energies -768.946946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8148 0.0158 -0.0109 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7335 -108.8050 -96.8618 2.7186 0.0122 -0.1611

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