GENERAL INFO

Title: 000192277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6
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: -1022.62258557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 2.0559 1.0119 2.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0772 -124.0543 -144.9451 5.3292 -7.8501 2.6037

JOB |

Energies

Energy Value Units
SCF Done: -1022.62259388 Eh
Zero-point correction 0.308105 Eh
Thermal correction to Energy 0.328939 Eh
Thermal correction to Enthalpy 0.329883 Eh
Thermal correction to Gibbs Free Energy 0.256656 Eh
Sum of electronic and zero-point Energies -1022.314489 Eh
Sum of electronic and thermal Energies -1022.293655 Eh
Sum of electronic and thermal Enthalpies -1022.292711 Eh
Sum of electronic and thermal Free Energies -1022.365938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 1.9256 -1.1795 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4321 -125.0638 -143.8669 -7.7285 -6.4814 -4.0787

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