GENERAL INFO

Title: 000110747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88874
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: -467.629900498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4616 3.0863 -0.1482 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9551 -77.4749 -69.2641 12.3271 -0.3148 0.3229

JOB |

Energies

Energy Value Units
SCF Done: -467.629904947 Eh
Zero-point correction 0.277339 Eh
Thermal correction to Energy 0.291965 Eh
Thermal correction to Enthalpy 0.292909 Eh
Thermal correction to Gibbs Free Energy 0.234116 Eh
Sum of electronic and zero-point Energies -467.352566 Eh
Sum of electronic and thermal Energies -467.337940 Eh
Sum of electronic and thermal Enthalpies -467.336996 Eh
Sum of electronic and thermal Free Energies -467.395789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4334 3.0990 0.1580 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9673 -77.8284 -69.2749 -12.6170 -0.4255 -0.4923

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