GENERAL INFO

Title: 000289674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrClNO
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: -1029.53499075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0632 -1.6718 2.0246 7.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3999 -108.8718 -106.1172 -1.9632 4.1851 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -1029.53498317 Eh
Zero-point correction 0.215470 Eh
Thermal correction to Energy 0.231663 Eh
Thermal correction to Enthalpy 0.232607 Eh
Thermal correction to Gibbs Free Energy 0.170495 Eh
Sum of electronic and zero-point Energies -1029.319513 Eh
Sum of electronic and thermal Energies -1029.303320 Eh
Sum of electronic and thermal Enthalpies -1029.302376 Eh
Sum of electronic and thermal Free Energies -1029.364488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6045 5.0320 -0.2248 7.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9565 -107.7667 -106.7599 3.0416 -2.4271 -0.5725

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