GENERAL INFO

Title: 000014839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 2 N 1 O 2
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: -731.859823731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4683 -2.4862 0.1589 2.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1375 -122.8026 -128.6058 2.2266 -0.1142 -0.5376

JOB |

Energies

Energy Value Units
SCF Done: -731.859955451 Eh
Zero-point correction 0.188266 Eh
Thermal correction to Energy 0.204219 Eh
Thermal correction to Enthalpy 0.205163 Eh
Thermal correction to Gibbs Free Energy 0.141062 Eh
Sum of electronic and zero-point Energies -731.671690 Eh
Sum of electronic and thermal Energies -731.655736 Eh
Sum of electronic and thermal Enthalpies -731.654792 Eh
Sum of electronic and thermal Free Energies -731.718893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8125 -2.4009 0.0051 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1843 -124.8781 -128.6495 1.0347 0.0126 -0.0822

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