GENERAL INFO

Title: 000232788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2BrCl3N2
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: -1694.11438139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1124 -1.9553 -0.8815 3.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3202 -99.4277 -91.3190 3.7814 0.1111 -0.4956

JOB |

Energies

Energy Value Units
SCF Done: -1694.11439918 Eh
Zero-point correction 0.063202 Eh
Thermal correction to Energy 0.073183 Eh
Thermal correction to Enthalpy 0.074128 Eh
Thermal correction to Gibbs Free Energy 0.024930 Eh
Sum of electronic and zero-point Energies -1694.051198 Eh
Sum of electronic and thermal Energies -1694.041216 Eh
Sum of electronic and thermal Enthalpies -1694.040272 Eh
Sum of electronic and thermal Free Energies -1694.089469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 -3.0079 0.0033 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2984 -93.6292 -91.3574 0.2330 -0.0005 -0.0063

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