GENERAL INFO

Title: 000173423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -823.569763046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1837 3.7180 1.3140 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5564 -104.5732 -121.9343 4.8309 0.6358 1.3229

JOB |

Energies

Energy Value Units
SCF Done: -823.569761526 Eh
Zero-point correction 0.341595 Eh
Thermal correction to Energy 0.362105 Eh
Thermal correction to Enthalpy 0.363049 Eh
Thermal correction to Gibbs Free Energy 0.291775 Eh
Sum of electronic and zero-point Energies -823.228166 Eh
Sum of electronic and thermal Energies -823.207657 Eh
Sum of electronic and thermal Enthalpies -823.206713 Eh
Sum of electronic and thermal Free Energies -823.277987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3016 3.6805 -1.3068 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2233 -105.3607 -122.0605 -4.8112 0.9133 -0.9608

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