GENERAL INFO

Title: 000169818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102677
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: -428.360951152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 1.0141 -1.8596 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8709 -61.6420 -64.2265 5.4282 -1.8309 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -428.360923593 Eh
Zero-point correction 0.249912 Eh
Thermal correction to Energy 0.263094 Eh
Thermal correction to Enthalpy 0.264039 Eh
Thermal correction to Gibbs Free Energy 0.209140 Eh
Sum of electronic and zero-point Energies -428.111011 Eh
Sum of electronic and thermal Energies -428.097829 Eh
Sum of electronic and thermal Enthalpies -428.096885 Eh
Sum of electronic and thermal Free Energies -428.151783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1186 -0.9580 1.8830 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8774 -61.8213 -64.2705 -5.2997 1.7917 -0.0161

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