GENERAL INFO

Title: 000019438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 4
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: -873.940514677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 -4.6296 -0.2296 4.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5874 -137.4583 -121.7791 1.7634 10.3477 1.0606

JOB |

Energies

Energy Value Units
SCF Done: -873.940465961 Eh
Zero-point correction 0.265415 Eh
Thermal correction to Energy 0.284032 Eh
Thermal correction to Enthalpy 0.284976 Eh
Thermal correction to Gibbs Free Energy 0.215124 Eh
Sum of electronic and zero-point Energies -873.675051 Eh
Sum of electronic and thermal Energies -873.656434 Eh
Sum of electronic and thermal Enthalpies -873.655490 Eh
Sum of electronic and thermal Free Energies -873.725342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8777 -4.3004 -1.6841 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8207 -136.5791 -122.9134 -0.3359 10.8887 -4.1105

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