GENERAL INFO

Title: 000219876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N6
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: -1022.69023885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1343 -0.5038 0.0141 0.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6251 -115.0314 -146.0564 5.0957 -0.6086 6.3747

JOB |

Energies

Energy Value Units
SCF Done: -1022.69024346 Eh
Zero-point correction 0.312093 Eh
Thermal correction to Energy 0.331759 Eh
Thermal correction to Enthalpy 0.332703 Eh
Thermal correction to Gibbs Free Energy 0.262030 Eh
Sum of electronic and zero-point Energies -1022.378150 Eh
Sum of electronic and thermal Energies -1022.358484 Eh
Sum of electronic and thermal Enthalpies -1022.357540 Eh
Sum of electronic and thermal Free Energies -1022.428214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 0.5053 0.0237 0.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7373 -114.6504 -146.3088 4.8291 0.7266 -5.7516

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