GENERAL INFO

Title: 000232867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClN
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: -1285.33638540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7554 5.5537 3.2090 7.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4066 -131.7925 -141.4408 25.8834 12.1484 -8.7762

JOB |

Energies

Energy Value Units
SCF Done: -1285.33630364 Eh
Zero-point correction 0.299215 Eh
Thermal correction to Energy 0.317526 Eh
Thermal correction to Enthalpy 0.318470 Eh
Thermal correction to Gibbs Free Energy 0.251731 Eh
Sum of electronic and zero-point Energies -1285.037089 Eh
Sum of electronic and thermal Energies -1285.018777 Eh
Sum of electronic and thermal Enthalpies -1285.017833 Eh
Sum of electronic and thermal Free Energies -1285.084573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7651 4.1237 -2.2384 7.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0530 -114.5730 -137.4533 -20.1779 10.5434 3.1469

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