GENERAL INFO

Title: 000123552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 Cl 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: -743.322714004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 1.2100 0.0030 1.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3725 -60.4107 -72.0799 -1.2092 -0.0019 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -743.322709123 Eh
Zero-point correction 0.106353 Eh
Thermal correction to Energy 0.115189 Eh
Thermal correction to Enthalpy 0.116134 Eh
Thermal correction to Gibbs Free Energy 0.070942 Eh
Sum of electronic and zero-point Energies -743.216356 Eh
Sum of electronic and thermal Energies -743.207520 Eh
Sum of electronic and thermal Enthalpies -743.206576 Eh
Sum of electronic and thermal Free Energies -743.251767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0535 1.2088 0.0033 1.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0976 -59.8793 -72.0799 -2.6950 -0.0037 0.0015

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