GENERAL INFO

Title: 000006549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3559
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: -466.399709225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6794 1.3262 -0.3551 2.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5051 -69.7426 -65.6815 4.1816 2.4230 -1.4034

JOB |

Energies

Energy Value Units
SCF Done: -466.399675166 Eh
Zero-point correction 0.252999 Eh
Thermal correction to Energy 0.267492 Eh
Thermal correction to Enthalpy 0.268436 Eh
Thermal correction to Gibbs Free Energy 0.210775 Eh
Sum of electronic and zero-point Energies -466.146676 Eh
Sum of electronic and thermal Energies -466.132183 Eh
Sum of electronic and thermal Enthalpies -466.131239 Eh
Sum of electronic and thermal Free Energies -466.188900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7652 1.1869 -0.4237 2.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9839 -69.2742 -65.5716 3.8333 2.2745 -1.0131

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