GENERAL INFO

Title: 000286816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185310
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: -897.227669245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4333 4.0100 -1.6522 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7385 -118.1060 -124.8214 1.8735 -0.5718 0.1151

JOB |

Energies

Energy Value Units
SCF Done: -897.227650471 Eh
Zero-point correction 0.310971 Eh
Thermal correction to Energy 0.329415 Eh
Thermal correction to Enthalpy 0.330359 Eh
Thermal correction to Gibbs Free Energy 0.260531 Eh
Sum of electronic and zero-point Energies -896.916680 Eh
Sum of electronic and thermal Energies -896.898235 Eh
Sum of electronic and thermal Enthalpies -896.897291 Eh
Sum of electronic and thermal Free Energies -896.967119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1780 3.6467 -1.1542 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9112 -118.8775 -124.7457 1.7983 -0.1150 1.0379

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