GENERAL INFO

Title: 000116833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -897.206486217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3241 4.9385 3.9297 12.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1650 -124.6476 -133.9979 -11.8127 -15.9303 -4.5350

JOB |

Energies

Energy Value Units
SCF Done: -897.206471337 Eh
Zero-point correction 0.307938 Eh
Thermal correction to Energy 0.328541 Eh
Thermal correction to Enthalpy 0.329485 Eh
Thermal correction to Gibbs Free Energy 0.255603 Eh
Sum of electronic and zero-point Energies -896.898533 Eh
Sum of electronic and thermal Energies -896.877931 Eh
Sum of electronic and thermal Enthalpies -896.876986 Eh
Sum of electronic and thermal Free Energies -896.950868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3327 6.2966 0.1213 12.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8844 -131.2228 -126.7368 -19.2463 -3.2093 -3.7945

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