GENERAL INFO

Title: 000103336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 2 N 2 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: -974.333108516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1593 3.0606 -0.0012 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1472 -141.0859 -148.6239 -13.4326 -0.0013 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -974.333109141 Eh
Zero-point correction 0.195934 Eh
Thermal correction to Energy 0.214519 Eh
Thermal correction to Enthalpy 0.215463 Eh
Thermal correction to Gibbs Free Energy 0.148202 Eh
Sum of electronic and zero-point Energies -974.137175 Eh
Sum of electronic and thermal Energies -974.118591 Eh
Sum of electronic and thermal Enthalpies -974.117646 Eh
Sum of electronic and thermal Free Energies -974.184907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1521 -3.0681 -0.0012 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1009 -143.5772 -148.6239 -14.6478 0.0015 0.0040

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