GENERAL INFO

Title: 000178846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 3 N 2 O 2
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: -2025.49651185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1786 0.9216 -0.3882 1.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9811 -120.3881 -120.5712 -16.8495 6.7061 0.1682

JOB |

Energies

Energy Value Units
SCF Done: -2025.49655122 Eh
Zero-point correction 0.175997 Eh
Thermal correction to Energy 0.193629 Eh
Thermal correction to Enthalpy 0.194573 Eh
Thermal correction to Gibbs Free Energy 0.126909 Eh
Sum of electronic and zero-point Energies -2025.320554 Eh
Sum of electronic and thermal Energies -2025.302922 Eh
Sum of electronic and thermal Enthalpies -2025.301978 Eh
Sum of electronic and thermal Free Energies -2025.369642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2943 0.9720 0.0258 1.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2009 -116.1430 -120.4382 17.3144 0.1365 -0.0453

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