GENERAL INFO

Title: 000016730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12213
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: -823.514910881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1626 0.1285 0.4754 0.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5622 -114.7687 -119.5722 3.1380 -3.7620 -4.0215

JOB |

Energies

Energy Value Units
SCF Done: -823.514988552 Eh
Zero-point correction 0.345268 Eh
Thermal correction to Energy 0.363662 Eh
Thermal correction to Enthalpy 0.364606 Eh
Thermal correction to Gibbs Free Energy 0.297617 Eh
Sum of electronic and zero-point Energies -823.169720 Eh
Sum of electronic and thermal Energies -823.151326 Eh
Sum of electronic and thermal Enthalpies -823.150382 Eh
Sum of electronic and thermal Free Energies -823.217372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1676 -0.1365 -0.4711 0.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7157 -115.9380 -119.3114 -2.3070 4.2482 -3.7195

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