GENERAL INFO

Title: 000042462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Br 1 Cl 1 N 1 O 4
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: -1443.96250526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6952 -3.4349 -0.0528 3.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7158 -160.1548 -145.9768 11.3281 3.2653 11.7513

JOB |

Energies

Energy Value Units
SCF Done: -1443.96263112 Eh
Zero-point correction 0.234299 Eh
Thermal correction to Energy 0.255096 Eh
Thermal correction to Enthalpy 0.256041 Eh
Thermal correction to Gibbs Free Energy 0.181199 Eh
Sum of electronic and zero-point Energies -1443.728332 Eh
Sum of electronic and thermal Energies -1443.707535 Eh
Sum of electronic and thermal Enthalpies -1443.706590 Eh
Sum of electronic and thermal Free Energies -1443.781432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4100 -3.1657 1.4470 3.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7977 -168.8369 -142.0681 -11.6703 11.5260 -2.0581

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