GENERAL INFO

Title: 000221820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrCl2NO
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: -1562.67455198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6821 2.5611 -0.3047 3.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3302 -129.5697 -129.2476 -2.8307 -1.4282 -2.7708

JOB |

Energies

Energy Value Units
SCF Done: -1562.67452108 Eh
Zero-point correction 0.175085 Eh
Thermal correction to Energy 0.191326 Eh
Thermal correction to Enthalpy 0.192270 Eh
Thermal correction to Gibbs Free Energy 0.127841 Eh
Sum of electronic and zero-point Energies -1562.499436 Eh
Sum of electronic and thermal Energies -1562.483195 Eh
Sum of electronic and thermal Enthalpies -1562.482251 Eh
Sum of electronic and thermal Free Energies -1562.546680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9447 -2.3565 -0.3821 3.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9652 -130.7384 -128.9300 -5.1142 2.2283 2.8878

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