GENERAL INFO

Title: 000019437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15556
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: -873.939676372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3886 4.8068 0.1890 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0720 -136.6282 -120.0793 -1.5396 -9.8159 2.9052

JOB |

Energies

Energy Value Units
SCF Done: -873.939642598 Eh
Zero-point correction 0.265433 Eh
Thermal correction to Energy 0.284056 Eh
Thermal correction to Enthalpy 0.285000 Eh
Thermal correction to Gibbs Free Energy 0.215144 Eh
Sum of electronic and zero-point Energies -873.674209 Eh
Sum of electronic and thermal Energies -873.655586 Eh
Sum of electronic and thermal Enthalpies -873.654642 Eh
Sum of electronic and thermal Free Energies -873.724499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7232 -4.4500 -1.7230 4.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5289 -137.3566 -119.8370 1.4197 10.6398 -2.5492

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