GENERAL INFO

Title: 000141299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.836695102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5290 0.2805 1.6552 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3991 -70.3352 -74.4703 2.9874 1.9529 -4.3800

JOB |

Energies

Energy Value Units
SCF Done: -468.836686972 Eh
Zero-point correction 0.301030 Eh
Thermal correction to Energy 0.315983 Eh
Thermal correction to Enthalpy 0.316928 Eh
Thermal correction to Gibbs Free Energy 0.258694 Eh
Sum of electronic and zero-point Energies -468.535657 Eh
Sum of electronic and thermal Energies -468.520704 Eh
Sum of electronic and thermal Enthalpies -468.519759 Eh
Sum of electronic and thermal Free Energies -468.577993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5356 -0.2497 1.6580 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4635 -70.1614 -74.6360 2.9584 -2.0614 4.3146

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