GENERAL INFO

Title: 000021822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 3 N 1 O 2
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: -2315.17141527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2580 1.5312 -0.2902 2.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6122 -174.9996 -167.1187 10.5419 -0.1593 -2.2178

JOB |

Energies

Energy Value Units
SCF Done: -2315.17144250 Eh
Zero-point correction 0.258932 Eh
Thermal correction to Energy 0.280522 Eh
Thermal correction to Enthalpy 0.281466 Eh
Thermal correction to Gibbs Free Energy 0.205173 Eh
Sum of electronic and zero-point Energies -2314.912511 Eh
Sum of electronic and thermal Energies -2314.890920 Eh
Sum of electronic and thermal Enthalpies -2314.889976 Eh
Sum of electronic and thermal Free Energies -2314.966269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1474 1.6397 -0.0673 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0451 -172.4604 -168.6985 -11.8283 2.0413 3.9361

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