GENERAL INFO

Title: 000162923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 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: -1103.29547762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1990 0.0452 -1.7494 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0183 -115.4550 -115.8671 -20.1102 0.0342 1.2781

JOB |

Energies

Energy Value Units
SCF Done: -1103.29540087 Eh
Zero-point correction 0.184488 Eh
Thermal correction to Energy 0.199507 Eh
Thermal correction to Enthalpy 0.200451 Eh
Thermal correction to Gibbs Free Energy 0.139364 Eh
Sum of electronic and zero-point Energies -1103.110913 Eh
Sum of electronic and thermal Energies -1103.095894 Eh
Sum of electronic and thermal Enthalpies -1103.094950 Eh
Sum of electronic and thermal Free Energies -1103.156037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1388 0.5307 -1.7093 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5691 -95.7056 -115.4307 -21.5194 -0.0900 1.2416

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