GENERAL INFO

Title: 000021808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -875.289240639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.8393 -0.0786 0.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4115 -95.4430 -129.3355 -0.0162 0.0262 -2.4147

JOB |

Energies

Energy Value Units
SCF Done: -875.289225977 Eh
Zero-point correction 0.292716 Eh
Thermal correction to Energy 0.311548 Eh
Thermal correction to Enthalpy 0.312493 Eh
Thermal correction to Gibbs Free Energy 0.242073 Eh
Sum of electronic and zero-point Energies -874.996509 Eh
Sum of electronic and thermal Energies -874.977678 Eh
Sum of electronic and thermal Enthalpies -874.976733 Eh
Sum of electronic and thermal Free Energies -875.047153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.8325 0.1315 0.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4103 -95.2714 -129.4929 0.0181 -0.0297 -0.2386

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