GENERAL INFO

Title: 000179407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 2 Cl 1 F 1
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: -701.782501714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 -0.3683 -2.2694 2.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9926 -64.9776 -62.5671 1.6196 1.3569 -0.7989

JOB |

Energies

Energy Value Units
SCF Done: -701.782555188 Eh
Zero-point correction 0.042282 Eh
Thermal correction to Energy 0.050093 Eh
Thermal correction to Enthalpy 0.051038 Eh
Thermal correction to Gibbs Free Energy 0.007226 Eh
Sum of electronic and zero-point Energies -701.740273 Eh
Sum of electronic and thermal Energies -701.732462 Eh
Sum of electronic and thermal Enthalpies -701.731518 Eh
Sum of electronic and thermal Free Energies -701.775329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 0.4070 2.2846 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3434 -67.8988 -61.8713 -2.0009 -1.6308 -2.8198

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