GENERAL INFO

Title: 000263606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO
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: -530.958444541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1295 2.7274 -0.0538 4.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1457 -82.2874 -89.6185 2.3627 0.3232 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -530.958424876 Eh
Zero-point correction 0.197998 Eh
Thermal correction to Energy 0.209959 Eh
Thermal correction to Enthalpy 0.210903 Eh
Thermal correction to Gibbs Free Energy 0.157148 Eh
Sum of electronic and zero-point Energies -530.760427 Eh
Sum of electronic and thermal Energies -530.748466 Eh
Sum of electronic and thermal Enthalpies -530.747522 Eh
Sum of electronic and thermal Free Energies -530.801277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0136 -2.8548 0.0576 4.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3896 -82.7387 -89.6166 0.9944 -0.3975 0.0177

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