GENERAL INFO

Title: 000180300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109590
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: -1595.89596815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 2.1497 -1.7467 2.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2387 -128.6388 -130.7534 2.5509 -18.6362 3.0593

JOB |

Energies

Energy Value Units
SCF Done: -1595.89594947 Eh
Zero-point correction 0.172544 Eh
Thermal correction to Energy 0.190066 Eh
Thermal correction to Enthalpy 0.191010 Eh
Thermal correction to Gibbs Free Energy 0.123328 Eh
Sum of electronic and zero-point Energies -1595.723406 Eh
Sum of electronic and thermal Energies -1595.705884 Eh
Sum of electronic and thermal Enthalpies -1595.704940 Eh
Sum of electronic and thermal Free Energies -1595.772622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 0.4512 -2.7367 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4936 -124.0172 -130.7646 -12.9833 -15.8002 1.9667

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