GENERAL INFO

Title: 000027783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -819.960320111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1879 1.4391 -1.6684 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4559 -99.0123 -118.7515 -13.0882 -1.2333 -3.7432

JOB |

Energies

Energy Value Units
SCF Done: -819.960320895 Eh
Zero-point correction 0.280849 Eh
Thermal correction to Energy 0.296272 Eh
Thermal correction to Enthalpy 0.297216 Eh
Thermal correction to Gibbs Free Energy 0.237993 Eh
Sum of electronic and zero-point Energies -819.679472 Eh
Sum of electronic and thermal Energies -819.664049 Eh
Sum of electronic and thermal Enthalpies -819.663105 Eh
Sum of electronic and thermal Free Energies -819.722328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1788 -1.4926 1.6330 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4287 -98.9505 -118.9404 13.0428 1.4190 -3.3398

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