GENERAL INFO

Title: 000153412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 Cl 5
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: -2700.94688526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 -0.5789 -0.9965 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0536 -156.9214 -131.1633 1.0822 9.2582 -1.8238

JOB |

Energies

Energy Value Units
SCF Done: -2700.94680658 Eh
Zero-point correction 0.194644 Eh
Thermal correction to Energy 0.214751 Eh
Thermal correction to Enthalpy 0.215695 Eh
Thermal correction to Gibbs Free Energy 0.140244 Eh
Sum of electronic and zero-point Energies -2700.752162 Eh
Sum of electronic and thermal Energies -2700.732056 Eh
Sum of electronic and thermal Enthalpies -2700.731112 Eh
Sum of electronic and thermal Free Energies -2700.806563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.6355 0.9703 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8394 -156.9141 -129.6302 -1.9492 -7.0622 0.1203

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