GENERAL INFO

Title: 000008298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5403
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: -428.399305100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6878 1.4484 1.0765 1.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2354 -70.0958 -64.1868 1.6136 -1.9277 -2.8294

JOB |

Energies

Energy Value Units
SCF Done: -428.399263785 Eh
Zero-point correction 0.252424 Eh
Thermal correction to Energy 0.263913 Eh
Thermal correction to Enthalpy 0.264857 Eh
Thermal correction to Gibbs Free Energy 0.216936 Eh
Sum of electronic and zero-point Energies -428.146839 Eh
Sum of electronic and thermal Energies -428.135351 Eh
Sum of electronic and thermal Enthalpies -428.134407 Eh
Sum of electronic and thermal Free Energies -428.182328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 -1.4040 1.0851 1.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4275 -69.8880 -64.2383 2.1341 1.7587 2.9782

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