GENERAL INFO

Title: 000147014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -822.375208812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0794 0.0001 0.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1708 -105.8595 -126.3282 -0.0002 0.0494 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -822.375208811 Eh
Zero-point correction 0.321930 Eh
Thermal correction to Energy 0.340692 Eh
Thermal correction to Enthalpy 0.341636 Eh
Thermal correction to Gibbs Free Energy 0.273160 Eh
Sum of electronic and zero-point Energies -822.053279 Eh
Sum of electronic and thermal Energies -822.034517 Eh
Sum of electronic and thermal Enthalpies -822.033573 Eh
Sum of electronic and thermal Free Energies -822.102048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0794 -0.0001 0.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1708 -105.8512 -126.3282 0.0001 0.0494 -0.0013

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