GENERAL INFO

Title: 000025973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 O 2
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: -769.930415745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -7.6314 -0.0220 7.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6493 -113.4271 -104.7736 0.0241 0.2790 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -769.930415620 Eh
Zero-point correction 0.376386 Eh
Thermal correction to Energy 0.398757 Eh
Thermal correction to Enthalpy 0.399701 Eh
Thermal correction to Gibbs Free Energy 0.319933 Eh
Sum of electronic and zero-point Energies -769.554029 Eh
Sum of electronic and thermal Energies -769.531658 Eh
Sum of electronic and thermal Enthalpies -769.530714 Eh
Sum of electronic and thermal Free Energies -769.610483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 7.6314 0.0090 7.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6482 -114.1417 -104.7745 -0.0023 -0.2092 -0.0024

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