GENERAL INFO

Title: 000026821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Br 1 F 3 N 3 O 2
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: -933.139477794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4502 8.7557 -0.0042 8.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1473 -101.5145 -105.1224 -4.1924 0.0139 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -933.139464553 Eh
Zero-point correction 0.109235 Eh
Thermal correction to Energy 0.121910 Eh
Thermal correction to Enthalpy 0.122854 Eh
Thermal correction to Gibbs Free Energy 0.068502 Eh
Sum of electronic and zero-point Energies -933.030229 Eh
Sum of electronic and thermal Energies -933.017555 Eh
Sum of electronic and thermal Enthalpies -933.016611 Eh
Sum of electronic and thermal Free Energies -933.070963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 -8.7665 0.0010 8.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6427 -102.4571 -105.1224 -1.7469 -0.0149 0.0032

Report data Creative Commons License
This HTML file Creative Commons License