GENERAL INFO

Title: 000290144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Br3Cl3
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: -1766.14636773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.0070 -5.0682 5.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2138 -140.2093 -136.9522 -0.0011 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1766.14636387 Eh
Zero-point correction 0.125104 Eh
Thermal correction to Energy 0.141590 Eh
Thermal correction to Enthalpy 0.142534 Eh
Thermal correction to Gibbs Free Energy 0.074903 Eh
Sum of electronic and zero-point Energies -1766.021260 Eh
Sum of electronic and thermal Energies -1766.004774 Eh
Sum of electronic and thermal Enthalpies -1766.003830 Eh
Sum of electronic and thermal Free Energies -1766.071461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -0.0045 -5.0682 5.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2133 -140.2100 -131.6397 0.0035 0.0193 0.0069

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