GENERAL INFO

Title: 000133539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3
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: -747.379515897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 -1.3723 -0.4584 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7856 -109.5103 -101.0958 -7.8457 -6.6668 -0.6107

JOB |

Energies

Energy Value Units
SCF Done: -747.379501479 Eh
Zero-point correction 0.335624 Eh
Thermal correction to Energy 0.351655 Eh
Thermal correction to Enthalpy 0.352600 Eh
Thermal correction to Gibbs Free Energy 0.292658 Eh
Sum of electronic and zero-point Energies -747.043877 Eh
Sum of electronic and thermal Energies -747.027846 Eh
Sum of electronic and thermal Enthalpies -747.026902 Eh
Sum of electronic and thermal Free Energies -747.086843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 -1.3620 -0.4825 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6092 -109.5567 -101.1980 -7.7746 -6.8132 -0.8546

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