GENERAL INFO

Title: 000161677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101576
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: -974.301025682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0001 -0.0049 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7948 -135.7453 -148.8297 -11.1690 0.0067 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -974.301213825 Eh
Zero-point correction 0.195806 Eh
Thermal correction to Energy 0.215035 Eh
Thermal correction to Enthalpy 0.215979 Eh
Thermal correction to Gibbs Free Energy 0.146501 Eh
Sum of electronic and zero-point Energies -974.105408 Eh
Sum of electronic and thermal Energies -974.086179 Eh
Sum of electronic and thermal Enthalpies -974.085235 Eh
Sum of electronic and thermal Free Energies -974.154713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0002 0.0049 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0815 -133.4530 -148.8339 12.9376 0.0064 -0.0098

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