GENERAL INFO

Title: 000190577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 1 N 1 O 4
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: -1023.96672176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 1.8144 0.7372 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3745 -136.2133 -132.0168 -3.0749 2.1378 -7.3249

JOB |

Energies

Energy Value Units
SCF Done: -1023.96675119 Eh
Zero-point correction 0.271558 Eh
Thermal correction to Energy 0.291297 Eh
Thermal correction to Enthalpy 0.292241 Eh
Thermal correction to Gibbs Free Energy 0.220634 Eh
Sum of electronic and zero-point Energies -1023.695193 Eh
Sum of electronic and thermal Energies -1023.675454 Eh
Sum of electronic and thermal Enthalpies -1023.674510 Eh
Sum of electronic and thermal Free Energies -1023.746117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1063 1.6177 0.0203 1.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5714 -145.7610 -128.9486 6.8828 7.2168 -1.4925

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