GENERAL INFO

Title: 000184405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1029.87535960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 3.7232 3.2620 6.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5607 -139.4134 -141.1257 -14.0756 -7.1587 10.4336

JOB |

Energies

Energy Value Units
SCF Done: -1029.87531485 Eh
Zero-point correction 0.364690 Eh
Thermal correction to Energy 0.385280 Eh
Thermal correction to Enthalpy 0.386224 Eh
Thermal correction to Gibbs Free Energy 0.312961 Eh
Sum of electronic and zero-point Energies -1029.510625 Eh
Sum of electronic and thermal Energies -1029.490035 Eh
Sum of electronic and thermal Enthalpies -1029.489091 Eh
Sum of electronic and thermal Free Energies -1029.562353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1894 -4.8340 0.2268 6.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3297 -130.8816 -151.5262 -16.4870 -6.0807 -0.5383

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