GENERAL INFO

Title: 000138504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72059
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: -428.400614610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3195 -1.1495 1.0380 1.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7583 -61.6393 -65.2817 -0.5397 -0.8146 2.8106

JOB |

Energies

Energy Value Units
SCF Done: -428.400602588 Eh
Zero-point correction 0.253755 Eh
Thermal correction to Energy 0.265000 Eh
Thermal correction to Enthalpy 0.265944 Eh
Thermal correction to Gibbs Free Energy 0.217701 Eh
Sum of electronic and zero-point Energies -428.146847 Eh
Sum of electronic and thermal Energies -428.135602 Eh
Sum of electronic and thermal Enthalpies -428.134658 Eh
Sum of electronic and thermal Free Energies -428.182901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -1.1812 -0.9959 1.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7956 -61.8270 -65.0663 0.4578 -0.9002 -2.9146

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