GENERAL INFO

Title: 000246776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrClO
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: -935.034440306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8575 -2.6242 0.9355 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3750 -97.0815 -85.7036 6.5740 -2.4920 4.4361

JOB |

Energies

Energy Value Units
SCF Done: -935.034392987 Eh
Zero-point correction 0.172076 Eh
Thermal correction to Energy 0.185521 Eh
Thermal correction to Enthalpy 0.186465 Eh
Thermal correction to Gibbs Free Energy 0.127251 Eh
Sum of electronic and zero-point Energies -934.862317 Eh
Sum of electronic and thermal Energies -934.848872 Eh
Sum of electronic and thermal Enthalpies -934.847928 Eh
Sum of electronic and thermal Free Energies -934.907142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 -2.8449 0.0520 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9085 -99.0967 -84.1927 -10.8082 0.2166 0.4826

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