GENERAL INFO

Title: 000053106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -861.550689560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0142 2.0756 -1.4201 3.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2425 -118.9504 -125.8144 2.4635 -8.1350 -7.5258

JOB |

Energies

Energy Value Units
SCF Done: -861.550649077 Eh
Zero-point correction 0.349814 Eh
Thermal correction to Energy 0.369360 Eh
Thermal correction to Enthalpy 0.370304 Eh
Thermal correction to Gibbs Free Energy 0.299713 Eh
Sum of electronic and zero-point Energies -861.200836 Eh
Sum of electronic and thermal Energies -861.181290 Eh
Sum of electronic and thermal Enthalpies -861.180345 Eh
Sum of electronic and thermal Free Energies -861.250936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2323 -1.9011 -1.1629 3.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7901 -118.4707 -127.2785 1.6942 7.8037 6.1709

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