GENERAL INFO

Title: 000226918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.122490308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 0.4837 -1.5109 1.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3585 -86.0728 -90.8430 -0.8647 -3.2378 2.9332

JOB |

Energies

Energy Value Units
SCF Done: -620.122476619 Eh
Zero-point correction 0.319562 Eh
Thermal correction to Energy 0.335581 Eh
Thermal correction to Enthalpy 0.336525 Eh
Thermal correction to Gibbs Free Energy 0.274394 Eh
Sum of electronic and zero-point Energies -619.802915 Eh
Sum of electronic and thermal Energies -619.786895 Eh
Sum of electronic and thermal Enthalpies -619.785951 Eh
Sum of electronic and thermal Free Energies -619.848082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9924 -0.3525 -1.5663 1.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1432 -85.6124 -91.5293 -1.1894 2.9121 -2.3711

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