GENERAL INFO

Title: 000216349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16ClN3
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: -1432.77281154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 -1.3030 -0.0276 2.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9875 -135.3833 -157.4774 -5.3981 0.6389 -0.9990

JOB |

Energies

Energy Value Units
SCF Done: -1432.77280166 Eh
Zero-point correction 0.313551 Eh
Thermal correction to Energy 0.333249 Eh
Thermal correction to Enthalpy 0.334193 Eh
Thermal correction to Gibbs Free Energy 0.264788 Eh
Sum of electronic and zero-point Energies -1432.459250 Eh
Sum of electronic and thermal Energies -1432.439553 Eh
Sum of electronic and thermal Enthalpies -1432.438608 Eh
Sum of electronic and thermal Free Energies -1432.508013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8680 1.2594 0.0166 2.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8771 -135.0183 -157.5284 4.7999 -0.0226 0.0624

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