GENERAL INFO

Title: 000051262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Br 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: -237.074581241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 0.1877 2.7376 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4238 -68.2428 -67.8788 0.3404 0.7236 2.3795

JOB |

Energies

Energy Value Units
SCF Done: -237.074552883 Eh
Zero-point correction 0.127294 Eh
Thermal correction to Energy 0.137177 Eh
Thermal correction to Enthalpy 0.138122 Eh
Thermal correction to Gibbs Free Energy 0.086940 Eh
Sum of electronic and zero-point Energies -236.947259 Eh
Sum of electronic and thermal Energies -236.937375 Eh
Sum of electronic and thermal Enthalpies -236.936431 Eh
Sum of electronic and thermal Free Energies -236.987613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0523 2.4550 1.2262 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2947 -65.8825 -66.5145 -2.6872 -1.4284 2.7166

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