GENERAL INFO

Title: 000219314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128986
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: -542.807277920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3652 -0.4923 1.6102 1.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5906 -70.8649 -81.9918 -0.6012 2.4714 2.6226

JOB |

Energies

Energy Value Units
SCF Done: -542.807265662 Eh
Zero-point correction 0.282690 Eh
Thermal correction to Energy 0.298197 Eh
Thermal correction to Enthalpy 0.299141 Eh
Thermal correction to Gibbs Free Energy 0.239067 Eh
Sum of electronic and zero-point Energies -542.524575 Eh
Sum of electronic and thermal Energies -542.509069 Eh
Sum of electronic and thermal Enthalpies -542.508125 Eh
Sum of electronic and thermal Free Energies -542.568199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3390 0.3968 -1.6419 1.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5408 -70.6309 -82.3700 0.5847 -2.4481 2.0239

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