GENERAL INFO

Title: 000037017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Br 1 Cl 1 I 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: -523.406425560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5019 -0.3534 -1.1425 1.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8290 -55.2356 -53.1844 0.4259 -0.5391 -0.6027

JOB |

Energies

Energy Value Units
SCF Done: -523.406429885 Eh
Zero-point correction 0.017479 Eh
Thermal correction to Energy 0.022679 Eh
Thermal correction to Enthalpy 0.023623 Eh
Thermal correction to Gibbs Free Energy -0.015027 Eh
Sum of electronic and zero-point Energies -523.388951 Eh
Sum of electronic and thermal Energies -523.383751 Eh
Sum of electronic and thermal Enthalpies -523.382806 Eh
Sum of electronic and thermal Free Energies -523.421457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4855 -0.3745 1.1428 1.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2603 -55.4648 -53.0103 -0.2397 -0.8823 1.0946

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