GENERAL INFO

Title: 000264150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4BrCl2NO
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: -1484.14003023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3553 2.0770 0.0003 3.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4789 -113.2848 -116.2503 -1.1360 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1484.14004821 Eh
Zero-point correction 0.119345 Eh
Thermal correction to Energy 0.132202 Eh
Thermal correction to Enthalpy 0.133146 Eh
Thermal correction to Gibbs Free Energy 0.077897 Eh
Sum of electronic and zero-point Energies -1484.020703 Eh
Sum of electronic and thermal Energies -1484.007847 Eh
Sum of electronic and thermal Enthalpies -1484.006902 Eh
Sum of electronic and thermal Free Energies -1484.062151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6385 -1.7022 -0.0003 3.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6601 -114.9428 -116.2509 -0.2395 0.0000 0.0001

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