GENERAL INFO

Title: 000145451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1023.83075401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.3258 0.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0547 -123.7517 -147.1899 14.5177 0.0035 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1023.83077996 Eh
Zero-point correction 0.333048 Eh
Thermal correction to Energy 0.353502 Eh
Thermal correction to Enthalpy 0.354446 Eh
Thermal correction to Gibbs Free Energy 0.282654 Eh
Sum of electronic and zero-point Energies -1023.497732 Eh
Sum of electronic and thermal Energies -1023.477278 Eh
Sum of electronic and thermal Enthalpies -1023.476334 Eh
Sum of electronic and thermal Free Energies -1023.548126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.3257 0.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3656 -124.4400 -147.2118 -14.4849 0.0036 -0.0034

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