GENERAL INFO

Title: 000137421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Br 1 F 3 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: -1091.57783721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6929 2.9021 2.5908 9.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5403 -134.5288 -124.0351 4.0385 2.1755 0.7615

JOB |

Energies

Energy Value Units
SCF Done: -1091.57778221 Eh
Zero-point correction 0.175257 Eh
Thermal correction to Energy 0.192728 Eh
Thermal correction to Enthalpy 0.193673 Eh
Thermal correction to Gibbs Free Energy 0.127319 Eh
Sum of electronic and zero-point Energies -1091.402526 Eh
Sum of electronic and thermal Energies -1091.385054 Eh
Sum of electronic and thermal Enthalpies -1091.384110 Eh
Sum of electronic and thermal Free Energies -1091.450463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6577 3.9268 -0.5558 9.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0037 -125.0607 -130.9486 6.3045 0.6192 5.7962

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