GENERAL INFO

Title: 000151566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 1 Cl 2 N 4 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: -2033.19549270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9477 -5.2004 4.2465 7.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1785 -193.8431 -178.4751 20.4887 -23.4005 1.9679

JOB |

Energies

Energy Value Units
SCF Done: -2033.19544598 Eh
Zero-point correction 0.282301 Eh
Thermal correction to Energy 0.308326 Eh
Thermal correction to Enthalpy 0.309270 Eh
Thermal correction to Gibbs Free Energy 0.218086 Eh
Sum of electronic and zero-point Energies -2032.913145 Eh
Sum of electronic and thermal Energies -2032.887120 Eh
Sum of electronic and thermal Enthalpies -2032.886176 Eh
Sum of electronic and thermal Free Energies -2032.977360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9093 -3.2674 -5.8911 7.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8669 -178.8021 -191.8971 21.4403 29.3186 0.9634

Report data Creative Commons License
This HTML file Creative Commons License