GENERAL INFO

Title: 000076416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1215.53226130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1221 0.0013 -0.0166 3.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8793 -117.5573 -120.7131 -3.9269 -0.0185 0.0423

JOB |

Energies

Energy Value Units
SCF Done: -1215.53222190 Eh
Zero-point correction 0.184364 Eh
Thermal correction to Energy 0.201927 Eh
Thermal correction to Enthalpy 0.202871 Eh
Thermal correction to Gibbs Free Energy 0.136710 Eh
Sum of electronic and zero-point Energies -1215.347858 Eh
Sum of electronic and thermal Energies -1215.330295 Eh
Sum of electronic and thermal Enthalpies -1215.329351 Eh
Sum of electronic and thermal Free Energies -1215.395511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7728 1.4350 0.0473 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6125 -114.7319 -120.7099 3.2295 0.1318 0.1513

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