GENERAL INFO

Title: 000179075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 F 1 N 3 O 1
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: -853.574049889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6826 1.0771 -0.3408 1.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9230 -117.9832 -120.6735 24.8541 -7.1951 -0.6935

JOB |

Energies

Energy Value Units
SCF Done: -853.574057532 Eh
Zero-point correction 0.217291 Eh
Thermal correction to Energy 0.234571 Eh
Thermal correction to Enthalpy 0.235516 Eh
Thermal correction to Gibbs Free Energy 0.168498 Eh
Sum of electronic and zero-point Energies -853.356767 Eh
Sum of electronic and thermal Energies -853.339486 Eh
Sum of electronic and thermal Enthalpies -853.338542 Eh
Sum of electronic and thermal Free Energies -853.405559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7023 -1.0843 0.2710 1.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0928 -117.6505 -120.9839 -25.2965 5.4229 -0.0706

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