GENERAL INFO

Title: 000091820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 6 Br 9 N 3 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: -1312.55380902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1039 2.3702 0.0013 3.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2653 -303.0873 -270.1895 -2.1653 -0.0027 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1312.55378773 Eh
Zero-point correction 0.218432 Eh
Thermal correction to Energy 0.254660 Eh
Thermal correction to Enthalpy 0.255604 Eh
Thermal correction to Gibbs Free Energy 0.132678 Eh
Sum of electronic and zero-point Energies -1312.335356 Eh
Sum of electronic and thermal Energies -1312.299128 Eh
Sum of electronic and thermal Enthalpies -1312.298184 Eh
Sum of electronic and thermal Free Energies -1312.421109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0606 2.4077 0.0007 3.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7534 -303.9191 -270.1893 2.2436 -0.0009 -0.0125

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