GENERAL INFO

Title: 000104512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87131
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: -542.749272255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1863 4.3831 0.1894 4.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1583 -79.2340 -74.0988 -21.4361 -0.9625 -0.3467

JOB |

Energies

Energy Value Units
SCF Done: -542.749275949 Eh
Zero-point correction 0.281495 Eh
Thermal correction to Energy 0.297277 Eh
Thermal correction to Enthalpy 0.298221 Eh
Thermal correction to Gibbs Free Energy 0.236001 Eh
Sum of electronic and zero-point Energies -542.467781 Eh
Sum of electronic and thermal Energies -542.451999 Eh
Sum of electronic and thermal Enthalpies -542.451055 Eh
Sum of electronic and thermal Free Energies -542.513275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1560 -4.3953 0.0140 4.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1298 -79.6582 -74.0783 -21.9920 0.0895 0.0040

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