GENERAL INFO

Title: 000179074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 1 Cl 2 N 3 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: -1595.89767472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3358 -0.5992 2.8903 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7085 -122.5280 -128.8693 18.4539 -10.7972 3.2370

JOB |

Energies

Energy Value Units
SCF Done: -1595.89764276 Eh
Zero-point correction 0.172840 Eh
Thermal correction to Energy 0.190229 Eh
Thermal correction to Enthalpy 0.191173 Eh
Thermal correction to Gibbs Free Energy 0.124087 Eh
Sum of electronic and zero-point Energies -1595.724803 Eh
Sum of electronic and thermal Energies -1595.707414 Eh
Sum of electronic and thermal Enthalpies -1595.706470 Eh
Sum of electronic and thermal Free Energies -1595.773556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3310 1.1750 2.7119 3.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3224 -119.1024 -127.9901 20.4395 9.5273 -2.6451

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