GENERAL INFO

Title: 000183870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.609732701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 -5.0543 -0.4167 5.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2654 -80.8373 -73.4889 14.6304 0.6033 -1.5530

JOB |

Energies

Energy Value Units
SCF Done: -541.609775739 Eh
Zero-point correction 0.262720 Eh
Thermal correction to Energy 0.276466 Eh
Thermal correction to Enthalpy 0.277410 Eh
Thermal correction to Gibbs Free Energy 0.220104 Eh
Sum of electronic and zero-point Energies -541.347056 Eh
Sum of electronic and thermal Energies -541.333310 Eh
Sum of electronic and thermal Enthalpies -541.332366 Eh
Sum of electronic and thermal Free Energies -541.389672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 -5.0336 0.8330 5.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5752 -81.9146 -73.6132 -15.3190 1.8118 1.5845

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