GENERAL INFO

Title: 000086376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 Cl 1 N 1 O 1
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: -951.079119967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0854 -3.8368 -0.0071 4.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7864 -87.9344 -94.8495 12.7664 0.0341 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -951.079137756 Eh
Zero-point correction 0.159747 Eh
Thermal correction to Energy 0.172567 Eh
Thermal correction to Enthalpy 0.173511 Eh
Thermal correction to Gibbs Free Energy 0.118796 Eh
Sum of electronic and zero-point Energies -950.919390 Eh
Sum of electronic and thermal Energies -950.906571 Eh
Sum of electronic and thermal Enthalpies -950.905626 Eh
Sum of electronic and thermal Free Energies -950.960341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5724 3.3878 0.0088 4.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0019 -91.3966 -94.8486 -16.9627 -0.0436 -0.0072

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