GENERAL INFO

Title: 000031289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.380970888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2228 2.8208 0.1276 3.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8514 -66.9593 -62.4697 -13.4869 -0.6541 -0.2859

JOB |

Energies

Energy Value Units
SCF Done: -428.380977584 Eh
Zero-point correction 0.250067 Eh
Thermal correction to Energy 0.263296 Eh
Thermal correction to Enthalpy 0.264240 Eh
Thermal correction to Gibbs Free Energy 0.208906 Eh
Sum of electronic and zero-point Energies -428.130911 Eh
Sum of electronic and thermal Energies -428.117682 Eh
Sum of electronic and thermal Enthalpies -428.116738 Eh
Sum of electronic and thermal Free Energies -428.172071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1976 -2.8345 0.0057 3.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8913 -67.2470 -62.4530 -13.9008 0.0315 0.0038

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