GENERAL INFO

Title: 000119183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 N 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: -1952.53746001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2638 -1.3669 -1.9826 2.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0752 -109.1539 -122.5823 6.9993 6.2781 -3.1905

JOB |

Energies

Energy Value Units
SCF Done: -1952.53750192 Eh
Zero-point correction 0.206420 Eh
Thermal correction to Energy 0.221601 Eh
Thermal correction to Enthalpy 0.222546 Eh
Thermal correction to Gibbs Free Energy 0.163218 Eh
Sum of electronic and zero-point Energies -1952.331082 Eh
Sum of electronic and thermal Energies -1952.315901 Eh
Sum of electronic and thermal Enthalpies -1952.314956 Eh
Sum of electronic and thermal Free Energies -1952.374284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4842 1.3471 -1.9544 2.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2264 -107.6308 -121.5100 4.9328 -5.0992 1.9890

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