GENERAL INFO

Title: 000145571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79249
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: -622.429623880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9004 -1.0563 -0.9700 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2086 -87.8984 -91.0912 0.8326 -0.1013 -1.7360

JOB |

Energies

Energy Value Units
SCF Done: -622.429650928 Eh
Zero-point correction 0.359823 Eh
Thermal correction to Energy 0.378573 Eh
Thermal correction to Enthalpy 0.379518 Eh
Thermal correction to Gibbs Free Energy 0.315460 Eh
Sum of electronic and zero-point Energies -622.069828 Eh
Sum of electronic and thermal Energies -622.051078 Eh
Sum of electronic and thermal Enthalpies -622.050133 Eh
Sum of electronic and thermal Free Energies -622.114191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8112 1.1340 -1.0510 2.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1245 -87.9488 -91.0665 0.7265 0.3646 1.7175

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