GENERAL INFO

Title: 000179072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 2 Cl 1 N 3 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: -1149.29418678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4327 -0.8798 -2.6462 2.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5460 -124.8104 -136.4560 12.0485 13.1933 -5.5217

JOB |

Energies

Energy Value Units
SCF Done: -1149.29412388 Eh
Zero-point correction 0.172082 Eh
Thermal correction to Energy 0.189857 Eh
Thermal correction to Enthalpy 0.190801 Eh
Thermal correction to Gibbs Free Energy 0.121625 Eh
Sum of electronic and zero-point Energies -1149.122042 Eh
Sum of electronic and thermal Energies -1149.104267 Eh
Sum of electronic and thermal Enthalpies -1149.103323 Eh
Sum of electronic and thermal Free Energies -1149.172499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3749 0.1211 -2.7943 2.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7291 -123.7442 -136.4086 7.5287 -19.2035 3.6841

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