GENERAL INFO

Title: 000035728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23230
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: -542.810723316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 -0.6501 1.3699 1.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9439 -71.2887 -81.3503 -0.3991 1.6108 2.1690

JOB |

Energies

Energy Value Units
SCF Done: -542.810724314 Eh
Zero-point correction 0.282835 Eh
Thermal correction to Energy 0.298551 Eh
Thermal correction to Enthalpy 0.299495 Eh
Thermal correction to Gibbs Free Energy 0.237343 Eh
Sum of electronic and zero-point Energies -542.527889 Eh
Sum of electronic and thermal Energies -542.512174 Eh
Sum of electronic and thermal Enthalpies -542.511230 Eh
Sum of electronic and thermal Free Energies -542.573382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -0.5800 -1.4015 1.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9370 -71.1138 -81.5946 0.3424 1.6386 -1.6824

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