GENERAL INFO

Title: 000050510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Br 2 N 1 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: -1040.03608522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7785 1.8202 -0.6644 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1359 -163.9341 -158.1160 -0.2900 -9.8339 -2.8067

JOB |

Energies

Energy Value Units
SCF Done: -1040.03608742 Eh
Zero-point correction 0.316643 Eh
Thermal correction to Energy 0.339393 Eh
Thermal correction to Enthalpy 0.340338 Eh
Thermal correction to Gibbs Free Energy 0.257990 Eh
Sum of electronic and zero-point Energies -1039.719444 Eh
Sum of electronic and thermal Energies -1039.696694 Eh
Sum of electronic and thermal Enthalpies -1039.695750 Eh
Sum of electronic and thermal Free Energies -1039.778098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7034 -1.9495 -0.4668 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3466 -163.0354 -158.9147 1.5318 9.9979 3.2201

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