GENERAL INFO

Title: 000184618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 3 N 2 O 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: -2103.67578648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6914 2.2068 -0.4478 2.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9248 -130.1428 -132.8622 8.6494 2.7248 5.9556

JOB |

Energies

Energy Value Units
SCF Done: -2103.67575997 Eh
Zero-point correction 0.214039 Eh
Thermal correction to Energy 0.234701 Eh
Thermal correction to Enthalpy 0.235645 Eh
Thermal correction to Gibbs Free Energy 0.162470 Eh
Sum of electronic and zero-point Energies -2103.461721 Eh
Sum of electronic and thermal Energies -2103.441059 Eh
Sum of electronic and thermal Enthalpies -2103.440115 Eh
Sum of electronic and thermal Free Energies -2103.513289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4791 1.8371 1.3939 2.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9373 -123.8840 -137.1769 -8.6273 -1.0622 -1.7915

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