GENERAL INFO

Title: 000095197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 Cl 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: -1433.42839985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 -0.9324 -1.4355 1.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7217 -125.9295 -105.9995 3.0902 -1.7856 -3.1723

JOB |

Energies

Energy Value Units
SCF Done: -1433.42843497 Eh
Zero-point correction 0.176841 Eh
Thermal correction to Energy 0.191472 Eh
Thermal correction to Enthalpy 0.192417 Eh
Thermal correction to Gibbs Free Energy 0.131236 Eh
Sum of electronic and zero-point Energies -1433.251594 Eh
Sum of electronic and thermal Energies -1433.236963 Eh
Sum of electronic and thermal Enthalpies -1433.236018 Eh
Sum of electronic and thermal Free Energies -1433.297199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 -0.7203 1.5530 1.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5960 -124.2111 -106.8069 -3.4176 -1.5297 5.0968

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