GENERAL INFO

Title: 000144600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 2 Cl 1 N 1 O 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: -654.501514086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0358 0.2307 -0.0054 1.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3553 -56.0247 -60.5935 -0.8926 -1.1965 0.3524

JOB |

Energies

Energy Value Units
SCF Done: -654.501507674 Eh
Zero-point correction 0.012234 Eh
Thermal correction to Energy 0.019669 Eh
Thermal correction to Enthalpy 0.020613 Eh
Thermal correction to Gibbs Free Energy -0.022411 Eh
Sum of electronic and zero-point Energies -654.489274 Eh
Sum of electronic and thermal Energies -654.481839 Eh
Sum of electronic and thermal Enthalpies -654.480895 Eh
Sum of electronic and thermal Free Energies -654.523919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 -0.9200 -0.5290 1.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7755 -60.7154 -61.8812 0.0055 0.0169 -1.0546

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