GENERAL INFO

Title: 000224193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrClNO3
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: -1101.25261835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4415 5.6400 2.9794 6.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9992 -110.7056 -110.8297 5.9876 -1.9472 9.1694

JOB |

Energies

Energy Value Units
SCF Done: -1101.25261410 Eh
Zero-point correction 0.168364 Eh
Thermal correction to Energy 0.183403 Eh
Thermal correction to Enthalpy 0.184347 Eh
Thermal correction to Gibbs Free Energy 0.121311 Eh
Sum of electronic and zero-point Energies -1101.084250 Eh
Sum of electronic and thermal Energies -1101.069211 Eh
Sum of electronic and thermal Enthalpies -1101.068267 Eh
Sum of electronic and thermal Free Energies -1101.131303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9247 -2.1731 5.4309 6.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4767 -122.6317 -101.2547 -6.6033 0.1340 0.2405

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