GENERAL INFO

Title: 000075000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Br 4 N 2 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: -1194.63134396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7951 4.0751 1.6777 7.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6499 -218.1736 -201.6614 30.9986 2.4994 11.5424

JOB |

Energies

Energy Value Units
SCF Done: -1194.63140719 Eh
Zero-point correction 0.277918 Eh
Thermal correction to Energy 0.306383 Eh
Thermal correction to Enthalpy 0.307327 Eh
Thermal correction to Gibbs Free Energy 0.213641 Eh
Sum of electronic and zero-point Energies -1194.353489 Eh
Sum of electronic and thermal Energies -1194.325024 Eh
Sum of electronic and thermal Enthalpies -1194.324080 Eh
Sum of electronic and thermal Free Energies -1194.417766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3159 3.4029 -1.2354 7.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4089 -204.4520 -203.1705 -28.1053 -0.9117 -14.1617

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