GENERAL INFO

Title: 000025912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 Cl 1 N 2 O 2
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: -1081.44825131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6749 2.5219 0.9358 6.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7754 -101.6665 -106.0512 -11.5243 -2.6188 3.2143

JOB |

Energies

Energy Value Units
SCF Done: -1081.44822409 Eh
Zero-point correction 0.179759 Eh
Thermal correction to Energy 0.195724 Eh
Thermal correction to Enthalpy 0.196669 Eh
Thermal correction to Gibbs Free Energy 0.133904 Eh
Sum of electronic and zero-point Energies -1081.268465 Eh
Sum of electronic and thermal Energies -1081.252500 Eh
Sum of electronic and thermal Enthalpies -1081.251555 Eh
Sum of electronic and thermal Free Energies -1081.314320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7855 2.3221 0.7589 6.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3190 -102.7147 -106.2262 -13.6858 -3.1239 2.6334

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