GENERAL INFO

Title: 000232789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl3N2
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: -1681.34934365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5453 -0.0009 -0.0499 3.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8211 -85.7879 -76.9270 0.0002 0.1465 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1681.34934351 Eh
Zero-point correction 0.072749 Eh
Thermal correction to Energy 0.082494 Eh
Thermal correction to Enthalpy 0.083438 Eh
Thermal correction to Gibbs Free Energy 0.035580 Eh
Sum of electronic and zero-point Energies -1681.276594 Eh
Sum of electronic and thermal Energies -1681.266849 Eh
Sum of electronic and thermal Enthalpies -1681.265905 Eh
Sum of electronic and thermal Free Energies -1681.313764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5454 0.0005 0.0475 3.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4585 -85.7879 -76.9273 0.0033 0.1462 0.0003

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