GENERAL INFO

Title: 000153948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1231.34320342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7864 -1.2189 -2.3434 3.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3998 -168.4961 -161.0662 -2.5503 -3.1365 11.0048

JOB |

Energies

Energy Value Units
SCF Done: -1231.34319981 Eh
Zero-point correction 0.254823 Eh
Thermal correction to Energy 0.276659 Eh
Thermal correction to Enthalpy 0.277603 Eh
Thermal correction to Gibbs Free Energy 0.199822 Eh
Sum of electronic and zero-point Energies -1231.088376 Eh
Sum of electronic and thermal Energies -1231.066541 Eh
Sum of electronic and thermal Enthalpies -1231.065597 Eh
Sum of electronic and thermal Free Energies -1231.143378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5351 1.5058 -2.4591 3.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4294 -166.4132 -163.0048 -3.7840 4.9163 -11.6743

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