GENERAL INFO

Title: 000019100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13089
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: -542.798677865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2639 -3.5113 -0.8829 4.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8328 -84.6501 -76.0279 0.7340 -1.0318 -0.8770

JOB |

Energies

Energy Value Units
SCF Done: -542.798691841 Eh
Zero-point correction 0.284851 Eh
Thermal correction to Energy 0.298427 Eh
Thermal correction to Enthalpy 0.299371 Eh
Thermal correction to Gibbs Free Energy 0.246315 Eh
Sum of electronic and zero-point Energies -542.513841 Eh
Sum of electronic and thermal Energies -542.500265 Eh
Sum of electronic and thermal Enthalpies -542.499320 Eh
Sum of electronic and thermal Free Energies -542.552377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2516 -3.4785 1.0319 4.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7638 -84.6100 -76.1192 -0.6563 -0.9429 1.2338

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