GENERAL INFO

Title: 000081077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 2 N 1 O 1
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: -348.636831351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3595 -2.4781 -0.0004 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3681 -70.3313 -72.2635 6.2397 0.0009 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -348.636874766 Eh
Zero-point correction 0.070220 Eh
Thermal correction to Energy 0.078550 Eh
Thermal correction to Enthalpy 0.079494 Eh
Thermal correction to Gibbs Free Energy 0.034571 Eh
Sum of electronic and zero-point Energies -348.566654 Eh
Sum of electronic and thermal Energies -348.558325 Eh
Sum of electronic and thermal Enthalpies -348.557381 Eh
Sum of electronic and thermal Free Energies -348.602303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9196 2.6724 0.0004 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0639 -68.7167 -72.2628 -4.3231 -0.0010 0.0011

Report data Creative Commons License
This HTML file Creative Commons License