GENERAL INFO

Title: 000297469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2NO
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: -542.502114718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 -2.9994 2.2635 3.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8908 -104.0473 -99.7127 3.5066 6.8559 2.1478

JOB |

Energies

Energy Value Units
SCF Done: -542.502139540 Eh
Zero-point correction 0.166044 Eh
Thermal correction to Energy 0.179948 Eh
Thermal correction to Enthalpy 0.180892 Eh
Thermal correction to Gibbs Free Energy 0.120464 Eh
Sum of electronic and zero-point Energies -542.336096 Eh
Sum of electronic and thermal Energies -542.322192 Eh
Sum of electronic and thermal Enthalpies -542.321247 Eh
Sum of electronic and thermal Free Energies -542.381676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1507 -2.4253 -2.9651 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3432 -101.4080 -99.1547 -9.9064 0.4595 -3.5709

Report data Creative Commons License
This HTML file Creative Commons License