GENERAL INFO

Title: 000064078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Br 1 F 3 N 2 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: -1112.06574182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 2.5427 -2.1509 3.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0753 -141.0389 -143.4844 3.7767 -6.6400 -3.0138

JOB |

Energies

Energy Value Units
SCF Done: -1112.06573718 Eh
Zero-point correction 0.224449 Eh
Thermal correction to Energy 0.244167 Eh
Thermal correction to Enthalpy 0.245111 Eh
Thermal correction to Gibbs Free Energy 0.174488 Eh
Sum of electronic and zero-point Energies -1111.841288 Eh
Sum of electronic and thermal Energies -1111.821571 Eh
Sum of electronic and thermal Enthalpies -1111.820626 Eh
Sum of electronic and thermal Free Energies -1111.891250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2198 -2.3288 2.3728 3.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5696 -142.1080 -142.3455 0.6498 5.6723 -2.6432

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