GENERAL INFO

Title: 000015606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11323
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: -542.798263421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 1.5708 0.0127 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2506 -81.8477 -73.8505 -4.0628 0.0389 -0.0717

JOB |

Energies

Energy Value Units
SCF Done: -542.798267999 Eh
Zero-point correction 0.282789 Eh
Thermal correction to Energy 0.298704 Eh
Thermal correction to Enthalpy 0.299648 Eh
Thermal correction to Gibbs Free Energy 0.237063 Eh
Sum of electronic and zero-point Energies -542.515479 Eh
Sum of electronic and thermal Energies -542.499564 Eh
Sum of electronic and thermal Enthalpies -542.498620 Eh
Sum of electronic and thermal Free Energies -542.561205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 -1.5704 0.0103 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1988 -81.8545 -73.8505 4.1423 -0.0891 0.0587

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