GENERAL INFO

Title: 000228338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142420
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: -546.150350889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4176 0.8988 -1.0550 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9005 -80.7089 -83.0352 -6.0573 6.1844 -1.6550

JOB |

Energies

Energy Value Units
SCF Done: -546.150349000 Eh
Zero-point correction 0.337518 Eh
Thermal correction to Energy 0.353107 Eh
Thermal correction to Enthalpy 0.354051 Eh
Thermal correction to Gibbs Free Energy 0.293553 Eh
Sum of electronic and zero-point Energies -545.812831 Eh
Sum of electronic and thermal Energies -545.797242 Eh
Sum of electronic and thermal Enthalpies -545.796298 Eh
Sum of electronic and thermal Free Energies -545.856796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4125 -0.8911 1.0683 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9936 -80.7999 -83.0443 6.1081 -6.3534 -1.6257

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