GENERAL INFO

Title: 000293739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3
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: -1011.42887654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2099 -2.5335 -0.2930 4.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9572 -118.6893 -147.7312 -5.4659 3.0478 -3.3255

JOB |

Energies

Energy Value Units
SCF Done: -1011.42893879 Eh
Zero-point correction 0.328951 Eh
Thermal correction to Energy 0.349070 Eh
Thermal correction to Enthalpy 0.350014 Eh
Thermal correction to Gibbs Free Energy 0.278821 Eh
Sum of electronic and zero-point Energies -1011.099988 Eh
Sum of electronic and thermal Energies -1011.079869 Eh
Sum of electronic and thermal Enthalpies -1011.078925 Eh
Sum of electronic and thermal Free Energies -1011.150118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4549 -2.1771 0.3608 4.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6611 -120.3991 -147.7905 5.6440 2.6840 3.4603

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