GENERAL INFO

Title: 000282685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrClNO
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: -911.828752730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9645 2.5100 0.0033 3.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1809 -86.2377 -88.7189 -8.3610 -0.0114 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -911.828765642 Eh
Zero-point correction 0.132287 Eh
Thermal correction to Energy 0.143485 Eh
Thermal correction to Enthalpy 0.144430 Eh
Thermal correction to Gibbs Free Energy 0.093178 Eh
Sum of electronic and zero-point Energies -911.696479 Eh
Sum of electronic and thermal Energies -911.685280 Eh
Sum of electronic and thermal Enthalpies -911.684336 Eh
Sum of electronic and thermal Free Energies -911.735588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3250 2.1792 0.0002 3.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8598 -91.5658 -88.7179 -6.5321 -0.0008 -0.0003

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