GENERAL INFO

Title: 000112641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87980
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: -466.424359475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2725 -0.1065 -2.6441 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1143 -67.5139 -72.7573 2.7200 3.5282 -1.7876

JOB |

Energies

Energy Value Units
SCF Done: -466.424364207 Eh
Zero-point correction 0.254209 Eh
Thermal correction to Energy 0.268478 Eh
Thermal correction to Enthalpy 0.269423 Eh
Thermal correction to Gibbs Free Energy 0.212341 Eh
Sum of electronic and zero-point Energies -466.170155 Eh
Sum of electronic and thermal Energies -466.155886 Eh
Sum of electronic and thermal Enthalpies -466.154942 Eh
Sum of electronic and thermal Free Energies -466.212023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3098 0.1958 -2.6349 2.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1414 -67.6891 -72.5345 2.8676 -3.4065 1.8984

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