GENERAL INFO

Title: 000268917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Br2NO2
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: -772.306604049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2140 -4.1726 -2.5852 6.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8386 -124.8638 -137.5033 -15.7469 -13.2313 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -772.306619309 Eh
Zero-point correction 0.240582 Eh
Thermal correction to Energy 0.257985 Eh
Thermal correction to Enthalpy 0.258929 Eh
Thermal correction to Gibbs Free Energy 0.194380 Eh
Sum of electronic and zero-point Energies -772.066037 Eh
Sum of electronic and thermal Energies -772.048635 Eh
Sum of electronic and thermal Enthalpies -772.047690 Eh
Sum of electronic and thermal Free Energies -772.112240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9851 -5.0672 0.5459 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2423 -133.9727 -133.3360 -20.9528 -2.7658 -2.5503

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