GENERAL INFO

Title: 000072121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -987.051804995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9681 -2.3571 0.8883 3.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1907 -123.5169 -132.4721 7.1389 4.4605 1.4468

JOB |

Energies

Energy Value Units
SCF Done: -987.051729641 Eh
Zero-point correction 0.349564 Eh
Thermal correction to Energy 0.371095 Eh
Thermal correction to Enthalpy 0.372039 Eh
Thermal correction to Gibbs Free Energy 0.298613 Eh
Sum of electronic and zero-point Energies -986.702165 Eh
Sum of electronic and thermal Energies -986.680635 Eh
Sum of electronic and thermal Enthalpies -986.679691 Eh
Sum of electronic and thermal Free Energies -986.753117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3375 -1.6430 1.1447 3.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2651 -125.7274 -132.3470 8.0672 3.4640 -0.3004

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