GENERAL INFO

Title: 000178490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 5
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: -968.594820350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5372 -4.0156 0.6453 5.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6853 -107.4882 -135.5630 11.8659 -1.7474 1.0167

JOB |

Energies

Energy Value Units
SCF Done: -968.594817954 Eh
Zero-point correction 0.316022 Eh
Thermal correction to Energy 0.335834 Eh
Thermal correction to Enthalpy 0.336778 Eh
Thermal correction to Gibbs Free Energy 0.265349 Eh
Sum of electronic and zero-point Energies -968.278796 Eh
Sum of electronic and thermal Energies -968.258984 Eh
Sum of electronic and thermal Enthalpies -968.258040 Eh
Sum of electronic and thermal Free Energies -968.329469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6277 3.9466 -0.5641 5.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4756 -108.1714 -135.5082 -12.1363 1.5338 1.5021

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