GENERAL INFO

Title: 000163772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Br 1 F 11 N 2 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: -1942.52841452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3215 1.2975 -1.2045 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9990 -180.9725 -180.9706 2.9496 -0.8933 -0.9726

JOB |

Energies

Energy Value Units
SCF Done: -1942.52830994 Eh
Zero-point correction 0.169669 Eh
Thermal correction to Energy 0.197165 Eh
Thermal correction to Enthalpy 0.198109 Eh
Thermal correction to Gibbs Free Energy 0.109378 Eh
Sum of electronic and zero-point Energies -1942.358641 Eh
Sum of electronic and thermal Energies -1942.331145 Eh
Sum of electronic and thermal Enthalpies -1942.330201 Eh
Sum of electronic and thermal Free Energies -1942.418932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1991 1.8556 -0.0166 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1697 -181.8044 -181.8998 -5.9264 0.2101 -0.0461

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