GENERAL INFO

Title: 000101097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81028
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: -466.388835619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 -1.0978 1.7043 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7440 -66.7741 -67.1169 2.9808 -1.0032 -0.1206

JOB |

Energies

Energy Value Units
SCF Done: -466.388790359 Eh
Zero-point correction 0.253573 Eh
Thermal correction to Energy 0.267976 Eh
Thermal correction to Enthalpy 0.268921 Eh
Thermal correction to Gibbs Free Energy 0.209775 Eh
Sum of electronic and zero-point Energies -466.135217 Eh
Sum of electronic and thermal Energies -466.120814 Eh
Sum of electronic and thermal Enthalpies -466.119870 Eh
Sum of electronic and thermal Free Energies -466.179015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0222 -1.7484 0.9929 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7531 -66.7349 -67.2697 3.1358 0.3448 0.0564

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