GENERAL INFO

Title: 000061152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 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: -653.254428467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1446 -2.1585 0.0006 5.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9849 -78.0596 -90.8255 0.5718 -0.0063 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -653.254430099 Eh
Zero-point correction 0.089567 Eh
Thermal correction to Energy 0.099599 Eh
Thermal correction to Enthalpy 0.100544 Eh
Thermal correction to Gibbs Free Energy 0.051989 Eh
Sum of electronic and zero-point Energies -653.164863 Eh
Sum of electronic and thermal Energies -653.154831 Eh
Sum of electronic and thermal Enthalpies -653.153886 Eh
Sum of electronic and thermal Free Energies -653.202442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9947 -2.4854 0.0000 5.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1963 -77.7971 -90.8249 2.1829 -0.0065 -0.0116

Report data Creative Commons License
This HTML file Creative Commons License