GENERAL INFO

Title: 000013634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.517681123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 0.9616 0.1337 1.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6959 -66.7172 -73.0017 4.3187 -2.6462 2.0229

JOB |

Energies

Energy Value Units
SCF Done: -503.517622158 Eh
Zero-point correction 0.255972 Eh
Thermal correction to Energy 0.268962 Eh
Thermal correction to Enthalpy 0.269906 Eh
Thermal correction to Gibbs Free Energy 0.217108 Eh
Sum of electronic and zero-point Energies -503.261650 Eh
Sum of electronic and thermal Energies -503.248660 Eh
Sum of electronic and thermal Enthalpies -503.247716 Eh
Sum of electronic and thermal Free Energies -503.300514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7567 -0.9648 -0.0644 1.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4673 -66.3631 -73.5065 -4.0049 2.6825 1.5906

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