GENERAL INFO

Title: 000082059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 3
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: -696.433803751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0083 2.0884 2.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5197 -92.5127 -92.5729 0.0021 -0.0040 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -696.433953742 Eh
Zero-point correction 0.342856 Eh
Thermal correction to Energy 0.361184 Eh
Thermal correction to Enthalpy 0.362129 Eh
Thermal correction to Gibbs Free Energy 0.297467 Eh
Sum of electronic and zero-point Energies -696.091097 Eh
Sum of electronic and thermal Energies -696.072769 Eh
Sum of electronic and thermal Enthalpies -696.071825 Eh
Sum of electronic and thermal Free Energies -696.136487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.0047 -2.0882 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5136 -92.5135 -92.3572 -0.0045 -0.0068 0.0137

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