GENERAL INFO

Title: 000288820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Br2NO2
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: -735.405683053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7155 3.4829 -1.6694 3.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3797 -130.3797 -119.3447 -10.2615 -1.8201 0.3736

JOB |

Energies

Energy Value Units
SCF Done: -735.405652662 Eh
Zero-point correction 0.256709 Eh
Thermal correction to Energy 0.274399 Eh
Thermal correction to Enthalpy 0.275343 Eh
Thermal correction to Gibbs Free Energy 0.207028 Eh
Sum of electronic and zero-point Energies -735.148943 Eh
Sum of electronic and thermal Energies -735.131254 Eh
Sum of electronic and thermal Enthalpies -735.130310 Eh
Sum of electronic and thermal Free Energies -735.198624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 3.0364 2.1996 3.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7131 -120.6254 -119.7703 8.1120 0.2456 -0.5392

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