GENERAL INFO

Title: 000073918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -466.440070534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0329 -0.9179 -2.5514 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0111 -69.9870 -72.1699 -1.0132 -1.4837 -5.4699

JOB |

Energies

Energy Value Units
SCF Done: -466.440132635 Eh
Zero-point correction 0.261067 Eh
Thermal correction to Energy 0.272287 Eh
Thermal correction to Enthalpy 0.273231 Eh
Thermal correction to Gibbs Free Energy 0.224982 Eh
Sum of electronic and zero-point Energies -466.179066 Eh
Sum of electronic and thermal Energies -466.167846 Eh
Sum of electronic and thermal Enthalpies -466.166902 Eh
Sum of electronic and thermal Free Energies -466.215151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 0.8209 -2.5843 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8698 -69.7914 -72.6700 -0.6471 1.0997 5.6309

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