GENERAL INFO

Title: 000102936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.708173804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3737 -2.2892 -1.8280 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8615 -80.2733 -69.5062 3.1620 -8.4271 -3.0336

JOB |

Energies

Energy Value Units
SCF Done: -504.708188274 Eh
Zero-point correction 0.276534 Eh
Thermal correction to Energy 0.290499 Eh
Thermal correction to Enthalpy 0.291443 Eh
Thermal correction to Gibbs Free Energy 0.237086 Eh
Sum of electronic and zero-point Energies -504.431655 Eh
Sum of electronic and thermal Energies -504.417689 Eh
Sum of electronic and thermal Enthalpies -504.416745 Eh
Sum of electronic and thermal Free Energies -504.471102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5446 -2.2594 1.8222 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4231 -80.6586 -69.5315 -1.7019 -8.6011 2.3213

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