GENERAL INFO

Title: 000106779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.613922232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3978 -1.3003 -0.9377 1.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2473 -63.4757 -73.0924 -4.8803 -3.3359 1.2247

JOB |

Energies

Energy Value Units
SCF Done: -467.613925720 Eh
Zero-point correction 0.277443 Eh
Thermal correction to Energy 0.292273 Eh
Thermal correction to Enthalpy 0.293217 Eh
Thermal correction to Gibbs Free Energy 0.235323 Eh
Sum of electronic and zero-point Energies -467.336483 Eh
Sum of electronic and thermal Energies -467.321653 Eh
Sum of electronic and thermal Enthalpies -467.320709 Eh
Sum of electronic and thermal Free Energies -467.378602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3932 -1.3031 -0.9357 1.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2007 -63.4870 -73.0846 -4.8863 -3.3526 1.2272

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