GENERAL INFO

Title: 000141697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73167
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: -428.398950963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 -0.6541 -1.4080 1.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0831 -60.1480 -67.0425 -1.5139 -0.5891 0.2618

JOB |

Energies

Energy Value Units
SCF Done: -428.398960668 Eh
Zero-point correction 0.253687 Eh
Thermal correction to Energy 0.264864 Eh
Thermal correction to Enthalpy 0.265808 Eh
Thermal correction to Gibbs Free Energy 0.218502 Eh
Sum of electronic and zero-point Energies -428.145274 Eh
Sum of electronic and thermal Energies -428.134097 Eh
Sum of electronic and thermal Enthalpies -428.133153 Eh
Sum of electronic and thermal Free Energies -428.180458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 -0.5875 -1.4398 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1360 -60.1482 -67.0005 -1.4296 -0.6275 0.6266

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