GENERAL INFO

Title: 000044289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 1 N 1
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: -1285.37422111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5936 3.2310 -0.0404 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3323 -120.3942 -141.2955 -8.5663 0.6209 -1.3044

JOB |

Energies

Energy Value Units
SCF Done: -1285.37421100 Eh
Zero-point correction 0.298282 Eh
Thermal correction to Energy 0.316651 Eh
Thermal correction to Enthalpy 0.317595 Eh
Thermal correction to Gibbs Free Energy 0.251635 Eh
Sum of electronic and zero-point Energies -1285.075929 Eh
Sum of electronic and thermal Energies -1285.057560 Eh
Sum of electronic and thermal Enthalpies -1285.056616 Eh
Sum of electronic and thermal Free Energies -1285.122576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9665 3.0192 -0.0439 3.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8615 -118.0580 -141.2754 -6.2836 0.4919 -1.5608

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