GENERAL INFO

Title: 000062003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44587
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: -542.808131163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1655 1.5001 -0.1030 1.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8439 -80.2585 -75.5653 -0.6073 -0.1680 1.2694

JOB |

Energies

Energy Value Units
SCF Done: -542.808130820 Eh
Zero-point correction 0.283075 Eh
Thermal correction to Energy 0.298510 Eh
Thermal correction to Enthalpy 0.299455 Eh
Thermal correction to Gibbs Free Energy 0.237993 Eh
Sum of electronic and zero-point Energies -542.525055 Eh
Sum of electronic and thermal Energies -542.509620 Eh
Sum of electronic and thermal Enthalpies -542.508676 Eh
Sum of electronic and thermal Free Energies -542.570138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 1.5000 -0.0733 1.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8240 -80.2866 -75.5210 -0.5613 -0.1601 1.2014

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