GENERAL INFO

Title: 000239988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N3O2
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: -862.086389799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0806 1.2910 -1.5252 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8032 -120.6532 -114.7514 -7.9007 3.3501 -1.2039

JOB |

Energies

Energy Value Units
SCF Done: -862.086380845 Eh
Zero-point correction 0.377188 Eh
Thermal correction to Energy 0.399568 Eh
Thermal correction to Enthalpy 0.400512 Eh
Thermal correction to Gibbs Free Energy 0.324188 Eh
Sum of electronic and zero-point Energies -861.709193 Eh
Sum of electronic and thermal Energies -861.686813 Eh
Sum of electronic and thermal Enthalpies -861.685869 Eh
Sum of electronic and thermal Free Energies -861.762193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0947 1.2807 1.5053 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3623 -120.8462 -114.9204 7.7148 3.1187 1.3497

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