GENERAL INFO

Title: 000252786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrClNO
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: -1102.11324576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2180 0.5535 0.0045 3.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1679 -119.8747 -118.2335 1.8671 -0.0260 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1102.11325552 Eh
Zero-point correction 0.163286 Eh
Thermal correction to Energy 0.177369 Eh
Thermal correction to Enthalpy 0.178313 Eh
Thermal correction to Gibbs Free Energy 0.121178 Eh
Sum of electronic and zero-point Energies -1101.949969 Eh
Sum of electronic and thermal Energies -1101.935886 Eh
Sum of electronic and thermal Enthalpies -1101.934942 Eh
Sum of electronic and thermal Free Energies -1101.992078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2617 -0.1310 -0.0045 3.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7797 -119.0539 -118.2329 -7.3583 0.0225 -0.0082

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