GENERAL INFO

Title: 000299696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Br2Cl2N2O
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: -1516.54434213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5675 2.4036 2.5518 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4880 -127.9445 -135.4480 13.1126 1.4951 2.4125

JOB |

Energies

Energy Value Units
SCF Done: -1516.54432217 Eh
Zero-point correction 0.163088 Eh
Thermal correction to Energy 0.180865 Eh
Thermal correction to Enthalpy 0.181809 Eh
Thermal correction to Gibbs Free Energy 0.111903 Eh
Sum of electronic and zero-point Energies -1516.381235 Eh
Sum of electronic and thermal Energies -1516.363457 Eh
Sum of electronic and thermal Enthalpies -1516.362513 Eh
Sum of electronic and thermal Free Energies -1516.432419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7724 2.7694 -1.9834 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0103 -123.4540 -136.4654 -9.9989 -5.0573 0.7144

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