GENERAL INFO

Title: 000100209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 Cl 4
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: -2241.59587591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 -0.6486 3.1217 3.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2829 -137.5317 -119.9302 -0.0899 5.5454 3.3342

JOB |

Energies

Energy Value Units
SCF Done: -2241.59583751 Eh
Zero-point correction 0.207293 Eh
Thermal correction to Energy 0.224475 Eh
Thermal correction to Enthalpy 0.225419 Eh
Thermal correction to Gibbs Free Energy 0.160343 Eh
Sum of electronic and zero-point Energies -2241.388544 Eh
Sum of electronic and thermal Energies -2241.371363 Eh
Sum of electronic and thermal Enthalpies -2241.370419 Eh
Sum of electronic and thermal Free Energies -2241.435494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 1.0476 3.0010 3.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1891 -137.9503 -117.9835 -1.9699 -5.5126 -1.0812

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