GENERAL INFO

Title: 000238377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3
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: -897.268378226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3371 4.8887 1.0687 5.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8118 -110.1574 -130.3893 -10.8852 3.2221 -3.7545

JOB |

Energies

Energy Value Units
SCF Done: -897.268334125 Eh
Zero-point correction 0.311076 Eh
Thermal correction to Energy 0.330227 Eh
Thermal correction to Enthalpy 0.331171 Eh
Thermal correction to Gibbs Free Energy 0.262522 Eh
Sum of electronic and zero-point Energies -896.957259 Eh
Sum of electronic and thermal Energies -896.938107 Eh
Sum of electronic and thermal Enthalpies -896.937163 Eh
Sum of electronic and thermal Free Energies -897.005812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7481 4.7494 1.1022 5.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5971 -108.2284 -130.7054 -13.1211 1.1654 -3.2894

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