GENERAL INFO

Title: 000244326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O
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: -547.342663131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2500 -1.6866 -0.5707 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8244 -87.0183 -82.9867 5.4742 2.4375 -3.5038

JOB |

Energies

Energy Value Units
SCF Done: -547.342625046 Eh
Zero-point correction 0.355799 Eh
Thermal correction to Energy 0.373906 Eh
Thermal correction to Enthalpy 0.374850 Eh
Thermal correction to Gibbs Free Energy 0.307483 Eh
Sum of electronic and zero-point Energies -546.986826 Eh
Sum of electronic and thermal Energies -546.968719 Eh
Sum of electronic and thermal Enthalpies -546.967775 Eh
Sum of electronic and thermal Free Energies -547.035142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 -1.6283 -0.7228 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7824 -86.4061 -83.6406 5.2550 2.9083 -3.8077

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