GENERAL INFO

Title: 000278536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO
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: -640.659816090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1800 -2.6878 2.3230 4.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7509 -99.6879 -98.0766 7.1893 -8.9053 3.8851

JOB |

Energies

Energy Value Units
SCF Done: -640.659809639 Eh
Zero-point correction 0.376631 Eh
Thermal correction to Energy 0.396353 Eh
Thermal correction to Enthalpy 0.397297 Eh
Thermal correction to Gibbs Free Energy 0.329251 Eh
Sum of electronic and zero-point Energies -640.283179 Eh
Sum of electronic and thermal Energies -640.263457 Eh
Sum of electronic and thermal Enthalpies -640.262512 Eh
Sum of electronic and thermal Free Energies -640.330559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4862 2.2242 2.3726 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1642 -97.6272 -99.0040 7.0314 9.3612 -2.7807

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