GENERAL INFO

Title: 000101663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 F 1 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: -741.133501713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5255 0.9384 0.2695 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1288 -96.3898 -95.7488 9.1801 -5.9615 4.9531

JOB |

Energies

Energy Value Units
SCF Done: -741.133515220 Eh
Zero-point correction 0.169879 Eh
Thermal correction to Energy 0.185032 Eh
Thermal correction to Enthalpy 0.185976 Eh
Thermal correction to Gibbs Free Energy 0.125337 Eh
Sum of electronic and zero-point Energies -740.963636 Eh
Sum of electronic and thermal Energies -740.948483 Eh
Sum of electronic and thermal Enthalpies -740.947539 Eh
Sum of electronic and thermal Free Energies -741.008179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0408 -2.0143 0.2812 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5332 -105.1393 -94.4983 5.4378 2.5525 -6.0052

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