GENERAL INFO

Title: 000010046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 3 N 1 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: -283.029514700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1470 -0.0386 0.0155 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6134 -67.1224 -62.9026 0.4593 -0.0558 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -283.029484707 Eh
Zero-point correction 0.016754 Eh
Thermal correction to Energy 0.025120 Eh
Thermal correction to Enthalpy 0.026064 Eh
Thermal correction to Gibbs Free Energy -0.020329 Eh
Sum of electronic and zero-point Energies -283.012730 Eh
Sum of electronic and thermal Energies -283.004365 Eh
Sum of electronic and thermal Enthalpies -283.003421 Eh
Sum of electronic and thermal Free Energies -283.049814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 -0.0032 -2.1213 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0740 -62.9023 -72.7743 0.0014 -0.3402 -0.0056

Report data Creative Commons License
This HTML file Creative Commons License