GENERAL INFO

Title: 000228180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO
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: -605.881643111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7738 -1.8390 -0.0031 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7988 -92.5030 -101.6460 13.7242 0.0144 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -605.881693929 Eh
Zero-point correction 0.188436 Eh
Thermal correction to Energy 0.200947 Eh
Thermal correction to Enthalpy 0.201891 Eh
Thermal correction to Gibbs Free Energy 0.148227 Eh
Sum of electronic and zero-point Energies -605.693258 Eh
Sum of electronic and thermal Energies -605.680747 Eh
Sum of electronic and thermal Enthalpies -605.679803 Eh
Sum of electronic and thermal Free Energies -605.733467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6759 1.8775 0.0004 1.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0857 -96.1340 -101.6474 -13.1859 -0.0020 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License