GENERAL INFO

Title: 000233651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138588
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: -640.695509630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5672 3.8921 -1.5494 4.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6977 -100.4357 -97.1138 0.9971 -2.2540 1.7861

JOB |

Energies

Energy Value Units
SCF Done: -640.695466216 Eh
Zero-point correction 0.378896 Eh
Thermal correction to Energy 0.398777 Eh
Thermal correction to Enthalpy 0.399722 Eh
Thermal correction to Gibbs Free Energy 0.328009 Eh
Sum of electronic and zero-point Energies -640.316571 Eh
Sum of electronic and thermal Energies -640.296689 Eh
Sum of electronic and thermal Enthalpies -640.295745 Eh
Sum of electronic and thermal Free Energies -640.367457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8872 3.8084 -1.6065 4.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9750 -100.2963 -97.1807 1.6771 -2.4876 1.7142

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