GENERAL INFO

Title: 000280869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClN2
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: -1377.46810965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3778 -0.4711 -0.0731 0.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8026 -133.0498 -146.5545 -12.5586 -1.7331 -8.5115

JOB |

Energies

Energy Value Units
SCF Done: -1377.46812285 Eh
Zero-point correction 0.297888 Eh
Thermal correction to Energy 0.317092 Eh
Thermal correction to Enthalpy 0.318036 Eh
Thermal correction to Gibbs Free Energy 0.247714 Eh
Sum of electronic and zero-point Energies -1377.170235 Eh
Sum of electronic and thermal Energies -1377.151031 Eh
Sum of electronic and thermal Enthalpies -1377.150087 Eh
Sum of electronic and thermal Free Energies -1377.220409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 0.5159 0.1110 0.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5791 -128.6355 -147.2630 10.3336 3.5242 -6.8406

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