GENERAL INFO

Title: 000260783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl3N2
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: -1838.35445400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9260 0.0022 0.8669 4.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7500 -111.5387 -102.8335 0.0220 -1.6675 0.0536

JOB |

Energies

Energy Value Units
SCF Done: -1838.35445245 Eh
Zero-point correction 0.184654 Eh
Thermal correction to Energy 0.199902 Eh
Thermal correction to Enthalpy 0.200846 Eh
Thermal correction to Gibbs Free Energy 0.138875 Eh
Sum of electronic and zero-point Energies -1838.169798 Eh
Sum of electronic and thermal Energies -1838.154551 Eh
Sum of electronic and thermal Enthalpies -1838.153607 Eh
Sum of electronic and thermal Free Energies -1838.215578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9529 0.0048 -0.7348 4.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0571 -111.5395 -102.7368 -0.0063 -1.2487 -0.0031

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