GENERAL INFO

Title: 000196795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 Cl 1 N 1 O 3
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: -1177.46535852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4634 2.0390 0.8184 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4512 -125.5970 -115.6086 -3.2540 3.5707 -0.7338

JOB |

Energies

Energy Value Units
SCF Done: -1177.46539668 Eh
Zero-point correction 0.181171 Eh
Thermal correction to Energy 0.197460 Eh
Thermal correction to Enthalpy 0.198404 Eh
Thermal correction to Gibbs Free Energy 0.134524 Eh
Sum of electronic and zero-point Energies -1177.284226 Eh
Sum of electronic and thermal Energies -1177.267936 Eh
Sum of electronic and thermal Enthalpies -1177.266992 Eh
Sum of electronic and thermal Free Energies -1177.330873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8550 0.2983 -0.5490 5.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7125 -120.4190 -115.7349 13.6339 3.4338 1.2487

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