GENERAL INFO

Title: 000038294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 4 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: -781.630646812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6827 -1.3734 0.0012 1.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2744 -106.3844 -115.0148 -2.7914 0.0052 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -781.630652731 Eh
Zero-point correction 0.075581 Eh
Thermal correction to Energy 0.088996 Eh
Thermal correction to Enthalpy 0.089940 Eh
Thermal correction to Gibbs Free Energy 0.031552 Eh
Sum of electronic and zero-point Energies -781.555071 Eh
Sum of electronic and thermal Energies -781.541656 Eh
Sum of electronic and thermal Enthalpies -781.540712 Eh
Sum of electronic and thermal Free Energies -781.599101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8496 1.2763 -0.0001 1.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5047 -105.5920 -115.0147 -3.9488 -0.0002 -0.0028

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