GENERAL INFO

Title: 000280105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl3N
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: -1779.50446537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5735 -2.7477 0.0001 2.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5652 -96.4826 -97.0227 -0.3579 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1779.50447138 Eh
Zero-point correction 0.103672 Eh
Thermal correction to Energy 0.114458 Eh
Thermal correction to Enthalpy 0.115402 Eh
Thermal correction to Gibbs Free Energy 0.065710 Eh
Sum of electronic and zero-point Energies -1779.400800 Eh
Sum of electronic and thermal Energies -1779.390013 Eh
Sum of electronic and thermal Enthalpies -1779.389069 Eh
Sum of electronic and thermal Free Energies -1779.438761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4414 2.7720 0.0001 2.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4614 -96.4624 -97.0232 -0.0893 0.0001 0.0000

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