GENERAL INFO

Title: 000027904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18223
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: -467.598526546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3537 -1.5199 0.1882 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2767 -71.4452 -69.0258 -3.6135 1.0463 -0.9584

JOB |

Energies

Energy Value Units
SCF Done: -467.598584950 Eh
Zero-point correction 0.277585 Eh
Thermal correction to Energy 0.292441 Eh
Thermal correction to Enthalpy 0.293385 Eh
Thermal correction to Gibbs Free Energy 0.233527 Eh
Sum of electronic and zero-point Energies -467.321000 Eh
Sum of electronic and thermal Energies -467.306144 Eh
Sum of electronic and thermal Enthalpies -467.305200 Eh
Sum of electronic and thermal Free Energies -467.365058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 1.5272 -0.1146 1.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3540 -71.0330 -69.4894 -3.9429 -0.3033 1.3223

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