GENERAL INFO

Title: 000172392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 F 1 N 3 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: -926.831030088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8778 -5.7802 1.1372 6.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5420 -122.0532 -119.4025 4.5897 1.6034 -8.4421

JOB |

Energies

Energy Value Units
SCF Done: -926.831047797 Eh
Zero-point correction 0.207610 Eh
Thermal correction to Energy 0.225327 Eh
Thermal correction to Enthalpy 0.226271 Eh
Thermal correction to Gibbs Free Energy 0.160694 Eh
Sum of electronic and zero-point Energies -926.623438 Eh
Sum of electronic and thermal Energies -926.605721 Eh
Sum of electronic and thermal Enthalpies -926.604777 Eh
Sum of electronic and thermal Free Energies -926.670353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 -6.2254 2.0383 6.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6589 -124.6888 -117.0112 -17.5624 -0.8456 -6.5637

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