GENERAL INFO

Title: 000151737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 6 Br 2 N 2 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: -1011.00776791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1950 -0.3085 -3.2287 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0161 -158.1198 -153.0480 5.2985 11.3184 -4.8542

JOB |

Energies

Energy Value Units
SCF Done: -1011.00775729 Eh
Zero-point correction 0.177101 Eh
Thermal correction to Energy 0.196553 Eh
Thermal correction to Enthalpy 0.197497 Eh
Thermal correction to Gibbs Free Energy 0.125249 Eh
Sum of electronic and zero-point Energies -1010.830656 Eh
Sum of electronic and thermal Energies -1010.811204 Eh
Sum of electronic and thermal Enthalpies -1010.810260 Eh
Sum of electronic and thermal Free Energies -1010.882509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8652 2.1798 -2.7871 4.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5837 -158.0956 -150.1996 16.4179 -11.6533 -0.2882

Report data Creative Commons License
This HTML file Creative Commons License