GENERAL INFO

Title: 000010835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 2 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: -846.003418555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6736 0.0963 0.0003 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5889 -84.1259 -88.1054 -8.3605 -0.0012 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -846.003414029 Eh
Zero-point correction 0.064715 Eh
Thermal correction to Energy 0.075410 Eh
Thermal correction to Enthalpy 0.076354 Eh
Thermal correction to Gibbs Free Energy 0.025094 Eh
Sum of electronic and zero-point Energies -845.938699 Eh
Sum of electronic and thermal Energies -845.928004 Eh
Sum of electronic and thermal Enthalpies -845.927060 Eh
Sum of electronic and thermal Free Energies -845.978320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2559 1.1110 0.0003 1.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0766 -97.3029 -88.1057 -8.7818 -0.0006 -0.0008

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