GENERAL INFO

Title: 000277532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173431
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: -640.707514706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 3.6076 0.0148 3.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9760 -98.9567 -95.4858 -8.5620 -0.0575 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -640.707514163 Eh
Zero-point correction 0.378230 Eh
Thermal correction to Energy 0.398243 Eh
Thermal correction to Enthalpy 0.399187 Eh
Thermal correction to Gibbs Free Energy 0.326950 Eh
Sum of electronic and zero-point Energies -640.329285 Eh
Sum of electronic and thermal Energies -640.309271 Eh
Sum of electronic and thermal Enthalpies -640.308327 Eh
Sum of electronic and thermal Free Energies -640.380565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 3.6055 0.0103 3.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8376 -99.0375 -95.4860 -8.7047 -0.0387 -0.0083

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