GENERAL INFO

Title: 000241517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl3N2
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: -1912.06096965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7955 -0.3511 -0.0384 3.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7360 -108.4156 -116.6328 9.8882 1.4651 1.2399

JOB |

Energies

Energy Value Units
SCF Done: -1912.06095778 Eh
Zero-point correction 0.152296 Eh
Thermal correction to Energy 0.166460 Eh
Thermal correction to Enthalpy 0.167404 Eh
Thermal correction to Gibbs Free Energy 0.108708 Eh
Sum of electronic and zero-point Energies -1911.908662 Eh
Sum of electronic and thermal Energies -1911.894498 Eh
Sum of electronic and thermal Enthalpies -1911.893553 Eh
Sum of electronic and thermal Free Energies -1911.952250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7872 -0.4346 0.0013 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5743 -107.8627 -116.8154 10.0729 -0.0149 -0.0019

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