GENERAL INFO

Title: 000061840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44687
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: -542.807007615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7617 -1.0441 0.3115 1.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8831 -78.1621 -73.4783 5.9041 1.1016 1.0086

JOB |

Energies

Energy Value Units
SCF Done: -542.807006338 Eh
Zero-point correction 0.283461 Eh
Thermal correction to Energy 0.298691 Eh
Thermal correction to Enthalpy 0.299635 Eh
Thermal correction to Gibbs Free Energy 0.238641 Eh
Sum of electronic and zero-point Energies -542.523545 Eh
Sum of electronic and thermal Energies -542.508316 Eh
Sum of electronic and thermal Enthalpies -542.507371 Eh
Sum of electronic and thermal Free Energies -542.568366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 -1.0586 0.2926 1.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8002 -78.3643 -73.4678 5.9689 1.2094 0.8758

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