GENERAL INFO

Title: 000182184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -695.214174107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2508 -1.8970 -2.6544 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8735 -93.9695 -90.9996 -10.1554 -11.4499 -5.2418

JOB |

Energies

Energy Value Units
SCF Done: -695.214166244 Eh
Zero-point correction 0.322948 Eh
Thermal correction to Energy 0.340110 Eh
Thermal correction to Enthalpy 0.341054 Eh
Thermal correction to Gibbs Free Energy 0.274698 Eh
Sum of electronic and zero-point Energies -694.891218 Eh
Sum of electronic and thermal Energies -694.874057 Eh
Sum of electronic and thermal Enthalpies -694.873112 Eh
Sum of electronic and thermal Free Energies -694.939468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2367 -1.9378 2.6313 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7535 -94.4068 -90.8098 10.4758 -11.2885 5.3623

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