GENERAL INFO

Title: 000122484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.430225779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8544 0.4670 -1.5564 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6822 -66.9322 -72.1143 -3.5407 5.7276 -0.5986

JOB |

Energies

Energy Value Units
SCF Done: -466.430227627 Eh
Zero-point correction 0.256942 Eh
Thermal correction to Energy 0.269470 Eh
Thermal correction to Enthalpy 0.270414 Eh
Thermal correction to Gibbs Free Energy 0.219070 Eh
Sum of electronic and zero-point Energies -466.173286 Eh
Sum of electronic and thermal Energies -466.160758 Eh
Sum of electronic and thermal Enthalpies -466.159813 Eh
Sum of electronic and thermal Free Energies -466.211158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8277 0.4211 1.5839 1.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5554 -66.8957 -72.3759 3.3844 5.8046 0.7381

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