GENERAL INFO

Title: 000041417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1217.94168667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3425 -0.8943 -2.4879 5.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7915 -116.5429 -124.6188 8.0558 8.4030 -1.9951

JOB |

Energies

Energy Value Units
SCF Done: -1217.94162836 Eh
Zero-point correction 0.230908 Eh
Thermal correction to Energy 0.249476 Eh
Thermal correction to Enthalpy 0.250421 Eh
Thermal correction to Gibbs Free Energy 0.178070 Eh
Sum of electronic and zero-point Energies -1217.710721 Eh
Sum of electronic and thermal Energies -1217.692152 Eh
Sum of electronic and thermal Enthalpies -1217.691208 Eh
Sum of electronic and thermal Free Energies -1217.763559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3303 2.0073 -1.7599 5.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0208 -120.0413 -123.3905 7.7171 -5.2003 5.7101

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