GENERAL INFO

Title: 000215299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrF3N5O2
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: -1351.80518820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8492 -7.1838 -0.6754 7.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9267 -135.9054 -166.9416 -13.3112 -5.8547 2.4722

JOB |

Energies

Energy Value Units
SCF Done: -1351.80522870 Eh
Zero-point correction 0.255889 Eh
Thermal correction to Energy 0.278619 Eh
Thermal correction to Enthalpy 0.279563 Eh
Thermal correction to Gibbs Free Energy 0.199702 Eh
Sum of electronic and zero-point Energies -1351.549340 Eh
Sum of electronic and thermal Energies -1351.526610 Eh
Sum of electronic and thermal Enthalpies -1351.525666 Eh
Sum of electronic and thermal Free Energies -1351.605526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7736 7.5478 -0.2557 7.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0280 -130.7548 -167.6855 1.2960 5.6906 -0.4608

Report data Creative Commons License
This HTML file Creative Commons License