GENERAL INFO

Title: 000056146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36711
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: -769.905265952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6929 -0.7379 1.4110 1.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1794 -101.4813 -109.6105 1.4919 7.4872 -1.2230

JOB |

Energies

Energy Value Units
SCF Done: -769.905174005 Eh
Zero-point correction 0.379910 Eh
Thermal correction to Energy 0.399322 Eh
Thermal correction to Enthalpy 0.400266 Eh
Thermal correction to Gibbs Free Energy 0.328953 Eh
Sum of electronic and zero-point Energies -769.525264 Eh
Sum of electronic and thermal Energies -769.505852 Eh
Sum of electronic and thermal Enthalpies -769.504908 Eh
Sum of electronic and thermal Free Energies -769.576221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 0.6597 -1.4747 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2120 -101.7167 -110.4097 -1.6540 -6.9009 -1.8982

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