GENERAL INFO

Title: 000059340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1363.82048359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7368 2.4697 -1.3968 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4023 -149.3580 -140.0373 -9.3567 7.3607 5.1738

JOB |

Energies

Energy Value Units
SCF Done: -1363.82042657 Eh
Zero-point correction 0.354944 Eh
Thermal correction to Energy 0.375022 Eh
Thermal correction to Enthalpy 0.375966 Eh
Thermal correction to Gibbs Free Energy 0.302825 Eh
Sum of electronic and zero-point Energies -1363.465483 Eh
Sum of electronic and thermal Energies -1363.445405 Eh
Sum of electronic and thermal Enthalpies -1363.444460 Eh
Sum of electronic and thermal Free Energies -1363.517602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4183 2.3192 1.0958 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0435 -143.9870 -139.1755 8.3538 6.9944 -1.8798

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