GENERAL INFO

Title: 000151181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 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: -393.743757891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7967 -0.8105 0.0008 1.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4034 -54.6821 -60.3349 -8.3512 0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -393.743798221 Eh
Zero-point correction 0.072629 Eh
Thermal correction to Energy 0.080409 Eh
Thermal correction to Enthalpy 0.081353 Eh
Thermal correction to Gibbs Free Energy 0.038628 Eh
Sum of electronic and zero-point Energies -393.671170 Eh
Sum of electronic and thermal Energies -393.663389 Eh
Sum of electronic and thermal Enthalpies -393.662445 Eh
Sum of electronic and thermal Free Energies -393.705170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0693 0.3846 0.0008 1.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2569 -64.7661 -60.3355 -13.4706 -0.0014 0.0008

Report data Creative Commons License
This HTML file Creative Commons License