GENERAL INFO

Title: 000157543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 1 Cl 2 F 3 N 4 O 4
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: -2210.80741050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2501 -0.3453 -0.0939 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9546 -187.4494 -171.2262 -3.0166 -2.3346 3.3444

JOB |

Energies

Energy Value Units
SCF Done: -2210.80740815 Eh
Zero-point correction 0.157886 Eh
Thermal correction to Energy 0.181310 Eh
Thermal correction to Enthalpy 0.182254 Eh
Thermal correction to Gibbs Free Energy 0.101513 Eh
Sum of electronic and zero-point Energies -2210.649523 Eh
Sum of electronic and thermal Energies -2210.626099 Eh
Sum of electronic and thermal Enthalpies -2210.625154 Eh
Sum of electronic and thermal Free Energies -2210.705895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2188 0.1627 -0.5509 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8356 -184.7547 -173.2584 -0.9488 3.9325 6.9550

Report data Creative Commons License
This HTML file Creative Commons License