GENERAL INFO

Title: 000232379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrClNO2
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: -1026.22740837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4368 -0.7371 -1.9837 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2207 -94.6049 -100.3893 -9.4114 8.2675 2.4077

JOB |

Energies

Energy Value Units
SCF Done: -1026.22736325 Eh
Zero-point correction 0.166057 Eh
Thermal correction to Energy 0.180033 Eh
Thermal correction to Enthalpy 0.180977 Eh
Thermal correction to Gibbs Free Energy 0.120593 Eh
Sum of electronic and zero-point Energies -1026.061307 Eh
Sum of electronic and thermal Energies -1026.047330 Eh
Sum of electronic and thermal Enthalpies -1026.046386 Eh
Sum of electronic and thermal Free Energies -1026.106770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4450 -0.4614 2.0557 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9371 -94.3697 -99.4294 9.7354 9.0619 -2.3764

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