GENERAL INFO

Title: 000227631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.123090488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 1.5165 -0.6283 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8725 -80.0199 -85.1309 -6.4320 2.4835 2.1715

JOB |

Energies

Energy Value Units
SCF Done: -546.123096048 Eh
Zero-point correction 0.331876 Eh
Thermal correction to Energy 0.349856 Eh
Thermal correction to Enthalpy 0.350800 Eh
Thermal correction to Gibbs Free Energy 0.284434 Eh
Sum of electronic and zero-point Energies -545.791220 Eh
Sum of electronic and thermal Energies -545.773240 Eh
Sum of electronic and thermal Enthalpies -545.772296 Eh
Sum of electronic and thermal Free Energies -545.838662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1972 -1.5062 -0.6451 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6642 -80.2008 -85.1988 -6.3637 -2.4854 -2.1820

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