GENERAL INFO

Title: 000226902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.806517351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7805 -0.7381 1.6278 1.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1081 -76.3240 -79.9180 0.1918 -3.0151 3.5482

JOB |

Energies

Energy Value Units
SCF Done: -542.806510103 Eh
Zero-point correction 0.282213 Eh
Thermal correction to Energy 0.298044 Eh
Thermal correction to Enthalpy 0.298988 Eh
Thermal correction to Gibbs Free Energy 0.236773 Eh
Sum of electronic and zero-point Energies -542.524297 Eh
Sum of electronic and thermal Energies -542.508466 Eh
Sum of electronic and thermal Enthalpies -542.507522 Eh
Sum of electronic and thermal Free Energies -542.569737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7556 0.7604 -1.6293 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0327 -76.4871 -79.9315 -0.2675 2.8546 3.6474

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