GENERAL INFO

Title: 000052698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Cl 1 I 1 N 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: -722.915600664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2850 2.1178 -1.8131 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1343 -70.7555 -72.5506 -1.2786 -0.2157 0.7298

JOB |

Energies

Energy Value Units
SCF Done: -722.915557043 Eh
Zero-point correction 0.155129 Eh
Thermal correction to Energy 0.166300 Eh
Thermal correction to Enthalpy 0.167245 Eh
Thermal correction to Gibbs Free Energy 0.113206 Eh
Sum of electronic and zero-point Energies -722.760428 Eh
Sum of electronic and thermal Energies -722.749257 Eh
Sum of electronic and thermal Enthalpies -722.748312 Eh
Sum of electronic and thermal Free Energies -722.802351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 2.7090 0.3526 2.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0290 -70.1189 -70.9109 -7.0661 -1.5061 0.5742

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