GENERAL INFO

Title: 000108504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.744338522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0415 1.3240 -0.0215 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5290 -73.6931 -73.9311 2.4889 -0.5630 0.0878

JOB |

Energies

Energy Value Units
SCF Done: -542.744297231 Eh
Zero-point correction 0.280715 Eh
Thermal correction to Energy 0.296795 Eh
Thermal correction to Enthalpy 0.297739 Eh
Thermal correction to Gibbs Free Energy 0.232414 Eh
Sum of electronic and zero-point Energies -542.463583 Eh
Sum of electronic and thermal Energies -542.447502 Eh
Sum of electronic and thermal Enthalpies -542.446558 Eh
Sum of electronic and thermal Free Energies -542.511883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1205 -1.0816 -0.5074 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6936 -73.6673 -73.9746 1.6620 1.3667 -0.0115

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