GENERAL INFO

Title: 000269218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N3
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: -1050.57923451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5363 3.9460 3.2911 5.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8081 -142.7048 -155.0882 -6.5333 -9.2933 4.5138

JOB |

Energies

Energy Value Units
SCF Done: -1050.57927037 Eh
Zero-point correction 0.354946 Eh
Thermal correction to Energy 0.375980 Eh
Thermal correction to Enthalpy 0.376924 Eh
Thermal correction to Gibbs Free Energy 0.301762 Eh
Sum of electronic and zero-point Energies -1050.224325 Eh
Sum of electronic and thermal Energies -1050.203291 Eh
Sum of electronic and thermal Enthalpies -1050.202347 Eh
Sum of electronic and thermal Free Energies -1050.277508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 5.4465 -1.7786 5.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3372 -146.0598 -157.3931 -0.2369 0.0842 3.1401

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