GENERAL INFO

Title: 000109187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85499
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: -622.453495690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7298 -0.5191 -2.4063 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4059 -86.3150 -88.6068 2.1902 7.5829 -0.5119

JOB |

Energies

Energy Value Units
SCF Done: -622.453459111 Eh
Zero-point correction 0.359370 Eh
Thermal correction to Energy 0.377784 Eh
Thermal correction to Enthalpy 0.378728 Eh
Thermal correction to Gibbs Free Energy 0.311706 Eh
Sum of electronic and zero-point Energies -622.094089 Eh
Sum of electronic and thermal Energies -622.075675 Eh
Sum of electronic and thermal Enthalpies -622.074731 Eh
Sum of electronic and thermal Free Energies -622.141753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6972 0.8203 2.3309 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2099 -86.4746 -88.6412 -3.1577 -7.3532 -0.8085

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