GENERAL INFO

Title: 000246922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151335
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: -546.147413638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8194 -0.5905 0.5883 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1679 -83.7804 -83.2319 2.9695 1.5066 1.5851

JOB |

Energies

Energy Value Units
SCF Done: -546.147474975 Eh
Zero-point correction 0.337576 Eh
Thermal correction to Energy 0.353070 Eh
Thermal correction to Enthalpy 0.354014 Eh
Thermal correction to Gibbs Free Energy 0.292380 Eh
Sum of electronic and zero-point Energies -545.809899 Eh
Sum of electronic and thermal Energies -545.794405 Eh
Sum of electronic and thermal Enthalpies -545.793461 Eh
Sum of electronic and thermal Free Energies -545.855095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8260 -0.6416 -0.5094 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0846 -84.1452 -82.7171 -2.7355 2.0063 -1.4767

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