GENERAL INFO

Title: 000095015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 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: -579.504432837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1288 -5.0508 0.0374 6.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8570 -70.0983 -80.0544 20.3504 -0.1198 -0.0874

JOB |

Energies

Energy Value Units
SCF Done: -579.504422568 Eh
Zero-point correction 0.110469 Eh
Thermal correction to Energy 0.121213 Eh
Thermal correction to Enthalpy 0.122157 Eh
Thermal correction to Gibbs Free Energy 0.071905 Eh
Sum of electronic and zero-point Energies -579.393954 Eh
Sum of electronic and thermal Energies -579.383210 Eh
Sum of electronic and thermal Enthalpies -579.382265 Eh
Sum of electronic and thermal Free Energies -579.432518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1796 -3.9666 -0.0326 6.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9956 -64.1507 -80.0548 -21.8744 -0.1127 0.0628

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