GENERAL INFO

Title: 000068407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Br 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: -64.0385453370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3097 -1.5499 0.0001 1.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2284 -40.3486 -42.6624 0.9079 0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -64.0385455021 Eh
Zero-point correction 0.027120 Eh
Thermal correction to Energy 0.031168 Eh
Thermal correction to Enthalpy 0.032112 Eh
Thermal correction to Gibbs Free Energy -0.002988 Eh
Sum of electronic and zero-point Energies -64.011426 Eh
Sum of electronic and thermal Energies -64.007378 Eh
Sum of electronic and thermal Enthalpies -64.006434 Eh
Sum of electronic and thermal Free Energies -64.041533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3167 1.5484 0.0001 1.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4545 -39.5983 -42.6624 1.3514 -0.0014 0.0000

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