GENERAL INFO

Title: 000293677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrNO
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: -529.724562056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4216 -0.8418 0.0070 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5477 -83.5126 -87.6105 2.5149 0.2840 0.1905

JOB |

Energies

Energy Value Units
SCF Done: -529.724567193 Eh
Zero-point correction 0.176223 Eh
Thermal correction to Energy 0.188165 Eh
Thermal correction to Enthalpy 0.189110 Eh
Thermal correction to Gibbs Free Energy 0.135972 Eh
Sum of electronic and zero-point Energies -529.548344 Eh
Sum of electronic and thermal Energies -529.536402 Eh
Sum of electronic and thermal Enthalpies -529.535458 Eh
Sum of electronic and thermal Free Energies -529.588595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4169 -0.8584 -0.0603 3.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2040 -83.6439 -87.5668 3.2037 0.6890 0.4634

Report data Creative Commons License
This HTML file Creative Commons License