GENERAL INFO

Title: 000291395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Br2NO4
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: -844.098440837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4971 2.0310 -0.3745 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7998 -136.1563 -132.5680 -13.2949 -4.4920 -1.0427

JOB |

Energies

Energy Value Units
SCF Done: -844.098425387 Eh
Zero-point correction 0.189722 Eh
Thermal correction to Energy 0.208183 Eh
Thermal correction to Enthalpy 0.209127 Eh
Thermal correction to Gibbs Free Energy 0.139725 Eh
Sum of electronic and zero-point Energies -843.908704 Eh
Sum of electronic and thermal Energies -843.890243 Eh
Sum of electronic and thermal Enthalpies -843.889299 Eh
Sum of electronic and thermal Free Energies -843.958700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5251 0.2293 1.9909 4.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3218 -132.7767 -135.3530 5.0175 -11.9264 1.2237

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