GENERAL INFO

Title: 000117514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89485
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: -504.713474015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8954 -1.8929 -1.8051 2.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9557 -72.9528 -69.8666 8.0314 4.0549 5.0860

JOB |

Energies

Energy Value Units
SCF Done: -504.713480395 Eh
Zero-point correction 0.276810 Eh
Thermal correction to Energy 0.291790 Eh
Thermal correction to Enthalpy 0.292734 Eh
Thermal correction to Gibbs Free Energy 0.234692 Eh
Sum of electronic and zero-point Energies -504.436671 Eh
Sum of electronic and thermal Energies -504.421690 Eh
Sum of electronic and thermal Enthalpies -504.420746 Eh
Sum of electronic and thermal Free Energies -504.478788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8107 -1.8883 -1.8495 2.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3396 -73.8207 -69.7302 7.9757 4.5051 4.7728

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