GENERAL INFO

Title: 000083036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2
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: -622.465410509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0733 -0.9660 1.7478 2.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1692 -90.4327 -91.6253 2.6290 -0.1994 2.7722

JOB |

Energies

Energy Value Units
SCF Done: -622.465291978 Eh
Zero-point correction 0.359322 Eh
Thermal correction to Energy 0.377772 Eh
Thermal correction to Enthalpy 0.378716 Eh
Thermal correction to Gibbs Free Energy 0.308156 Eh
Sum of electronic and zero-point Energies -622.105970 Eh
Sum of electronic and thermal Energies -622.087520 Eh
Sum of electronic and thermal Enthalpies -622.086576 Eh
Sum of electronic and thermal Free Energies -622.157136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0533 -1.1571 1.6412 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1724 -91.0034 -91.0185 2.5345 0.0915 2.7764

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