GENERAL INFO

Title: 000211742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3N2
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: -1989.39555738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9718 1.0056 -1.3831 5.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9440 -119.4073 -125.1270 1.3237 -5.5899 3.8926

JOB |

Energies

Energy Value Units
SCF Done: -1989.39554325 Eh
Zero-point correction 0.187253 Eh
Thermal correction to Energy 0.203588 Eh
Thermal correction to Enthalpy 0.204532 Eh
Thermal correction to Gibbs Free Energy 0.140210 Eh
Sum of electronic and zero-point Energies -1989.208290 Eh
Sum of electronic and thermal Energies -1989.191955 Eh
Sum of electronic and thermal Enthalpies -1989.191011 Eh
Sum of electronic and thermal Free Energies -1989.255333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9832 -0.9837 -1.3596 5.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7266 -117.2117 -126.5594 -1.1202 5.6179 -1.8052

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