GENERAL INFO

Title: 000095305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 1
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: -429.586045026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1307 -0.4786 1.2204 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3795 -63.6917 -67.9952 1.4921 1.6430 0.3124

JOB |

Energies

Energy Value Units
SCF Done: -429.586057921 Eh
Zero-point correction 0.271709 Eh
Thermal correction to Energy 0.285245 Eh
Thermal correction to Enthalpy 0.286189 Eh
Thermal correction to Gibbs Free Energy 0.233779 Eh
Sum of electronic and zero-point Energies -429.314349 Eh
Sum of electronic and thermal Energies -429.300813 Eh
Sum of electronic and thermal Enthalpies -429.299869 Eh
Sum of electronic and thermal Free Energies -429.352279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1386 0.5298 1.1918 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3582 -63.7620 -67.9598 1.4199 -1.7335 -0.5224

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