GENERAL INFO

Title: 000152814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98517
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: -1029.87946198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8139 3.9490 -1.0311 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1413 -147.4045 -138.0731 2.3728 4.1930 5.8340

JOB |

Energies

Energy Value Units
SCF Done: -1029.87942431 Eh
Zero-point correction 0.363173 Eh
Thermal correction to Energy 0.384519 Eh
Thermal correction to Enthalpy 0.385463 Eh
Thermal correction to Gibbs Free Energy 0.308320 Eh
Sum of electronic and zero-point Energies -1029.516251 Eh
Sum of electronic and thermal Energies -1029.494905 Eh
Sum of electronic and thermal Enthalpies -1029.493961 Eh
Sum of electronic and thermal Free Energies -1029.571105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9658 3.5965 -1.8592 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8093 -145.1571 -140.9849 2.4117 3.7811 7.1726

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