GENERAL INFO

Title: 000249663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrClNO
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: -1180.63448998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0892 -3.6585 -1.1237 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5045 -131.5849 -130.9383 -6.2110 3.7438 -3.7097

JOB |

Energies

Energy Value Units
SCF Done: -1180.63446209 Eh
Zero-point correction 0.218656 Eh
Thermal correction to Energy 0.234776 Eh
Thermal correction to Enthalpy 0.235720 Eh
Thermal correction to Gibbs Free Energy 0.172914 Eh
Sum of electronic and zero-point Energies -1180.415806 Eh
Sum of electronic and thermal Energies -1180.399686 Eh
Sum of electronic and thermal Enthalpies -1180.398742 Eh
Sum of electronic and thermal Free Energies -1180.461548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8644 3.6757 0.6299 3.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7710 -130.6398 -129.6562 -1.4068 -5.3482 -1.6172

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