GENERAL INFO

Title: 000054282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34878
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: -875.259992744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0017 4.4484 -0.6341 6.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1787 -96.7536 -125.8076 11.9548 1.9244 -2.1144

JOB |

Energies

Energy Value Units
SCF Done: -875.260038166 Eh
Zero-point correction 0.294561 Eh
Thermal correction to Energy 0.312662 Eh
Thermal correction to Enthalpy 0.313606 Eh
Thermal correction to Gibbs Free Energy 0.246395 Eh
Sum of electronic and zero-point Energies -874.965477 Eh
Sum of electronic and thermal Energies -874.947376 Eh
Sum of electronic and thermal Enthalpies -874.946432 Eh
Sum of electronic and thermal Free Energies -875.013643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2099 -4.1692 -1.0448 6.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1648 -99.0702 -125.5140 10.8160 -0.4420 4.1500

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