GENERAL INFO

Title: 000291293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Br2NO4
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: -1116.38791107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2678 0.8650 -3.3404 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2330 -174.4574 -167.5435 -20.7875 -12.1330 -5.5858

JOB |

Energies

Energy Value Units
SCF Done: -1116.38791095 Eh
Zero-point correction 0.340341 Eh
Thermal correction to Energy 0.366667 Eh
Thermal correction to Enthalpy 0.367611 Eh
Thermal correction to Gibbs Free Energy 0.277856 Eh
Sum of electronic and zero-point Energies -1116.047570 Eh
Sum of electronic and thermal Energies -1116.021244 Eh
Sum of electronic and thermal Enthalpies -1116.020300 Eh
Sum of electronic and thermal Free Energies -1116.110055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 0.3274 3.4438 3.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8202 -171.6869 -163.2908 23.7960 2.7708 1.0894

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