GENERAL INFO

Title: 000216092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126951
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: -640.664519241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5211 -0.2901 -2.1758 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3989 -92.1182 -99.5436 -1.1854 -7.2792 0.4004

JOB |

Energies

Energy Value Units
SCF Done: -640.664492493 Eh
Zero-point correction 0.380769 Eh
Thermal correction to Energy 0.398642 Eh
Thermal correction to Enthalpy 0.399586 Eh
Thermal correction to Gibbs Free Energy 0.334359 Eh
Sum of electronic and zero-point Energies -640.283723 Eh
Sum of electronic and thermal Energies -640.265850 Eh
Sum of electronic and thermal Enthalpies -640.264906 Eh
Sum of electronic and thermal Free Energies -640.330134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 0.2459 -2.1817 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3200 -92.1365 -99.5345 -1.0291 7.1500 -0.5432

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