GENERAL INFO

Title: 000109426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Br 3 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: -1350.81690373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8124 -1.7651 0.8182 3.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4392 -149.0188 -136.7008 -16.0205 -8.7332 1.7871

JOB |

Energies

Energy Value Units
SCF Done: -1350.81688423 Eh
Zero-point correction 0.251090 Eh
Thermal correction to Energy 0.270935 Eh
Thermal correction to Enthalpy 0.271880 Eh
Thermal correction to Gibbs Free Energy 0.195555 Eh
Sum of electronic and zero-point Energies -1350.565794 Eh
Sum of electronic and thermal Energies -1350.545949 Eh
Sum of electronic and thermal Enthalpies -1350.545005 Eh
Sum of electronic and thermal Free Energies -1350.621329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6183 2.1879 0.2029 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3832 -144.6418 -134.7056 -17.0252 12.6376 -1.8265

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