GENERAL INFO

Title: 000176542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -818.737749894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 -1.0434 0.4480 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8814 -96.0151 -121.1010 2.2194 -2.9898 -0.5945

JOB |

Energies

Energy Value Units
SCF Done: -818.737749453 Eh
Zero-point correction 0.257051 Eh
Thermal correction to Energy 0.271807 Eh
Thermal correction to Enthalpy 0.272752 Eh
Thermal correction to Gibbs Free Energy 0.214779 Eh
Sum of electronic and zero-point Energies -818.480699 Eh
Sum of electronic and thermal Energies -818.465942 Eh
Sum of electronic and thermal Enthalpies -818.464998 Eh
Sum of electronic and thermal Free Energies -818.522970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6756 1.0355 0.4664 2.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9491 -96.0301 -121.0300 2.1906 3.1292 0.9049

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