GENERAL INFO

Title: 000055972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Br 1 Cl 1 F 3 N 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: -1188.24083492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9266 3.8945 -0.0016 4.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1716 -96.6546 -103.2224 4.1286 -0.0053 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1188.24078968 Eh
Zero-point correction 0.099103 Eh
Thermal correction to Energy 0.111183 Eh
Thermal correction to Enthalpy 0.112128 Eh
Thermal correction to Gibbs Free Energy 0.058930 Eh
Sum of electronic and zero-point Energies -1188.141686 Eh
Sum of electronic and thermal Energies -1188.129606 Eh
Sum of electronic and thermal Enthalpies -1188.128662 Eh
Sum of electronic and thermal Free Energies -1188.181860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4297 -3.6028 0.0005 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3084 -95.7774 -103.2224 -5.4872 0.0024 -0.0014

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