GENERAL INFO

Title: 000021749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 Cl 1 N 1 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: -946.519534338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0105 2.8256 0.0001 3.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4246 -74.5742 -85.6651 -9.1835 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -946.519507141 Eh
Zero-point correction 0.087926 Eh
Thermal correction to Energy 0.097822 Eh
Thermal correction to Enthalpy 0.098767 Eh
Thermal correction to Gibbs Free Energy 0.050922 Eh
Sum of electronic and zero-point Energies -946.431581 Eh
Sum of electronic and thermal Energies -946.421685 Eh
Sum of electronic and thermal Enthalpies -946.420741 Eh
Sum of electronic and thermal Free Energies -946.468585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5935 2.9421 0.0001 3.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4200 -77.2103 -85.6651 -16.2356 -0.0003 0.0008

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