GENERAL INFO

Title: 000251161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O
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: -581.796628144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 0.2075 1.4783 1.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8528 -81.0682 -87.4557 1.1161 6.5580 -1.2485

JOB |

Energies

Energy Value Units
SCF Done: -581.796608426 Eh
Zero-point correction 0.297460 Eh
Thermal correction to Energy 0.313151 Eh
Thermal correction to Enthalpy 0.314095 Eh
Thermal correction to Gibbs Free Energy 0.250731 Eh
Sum of electronic and zero-point Energies -581.499148 Eh
Sum of electronic and thermal Energies -581.483458 Eh
Sum of electronic and thermal Enthalpies -581.482513 Eh
Sum of electronic and thermal Free Energies -581.545878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7231 -1.3248 -0.6912 1.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3184 -85.9467 -82.5862 5.4029 3.0472 -2.9939

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