GENERAL INFO

Title: 000224377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrClN
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: -1104.24176042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 -1.0587 -0.0009 1.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2147 -122.4605 -116.5412 -3.0392 -0.0042 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1104.24175777 Eh
Zero-point correction 0.191840 Eh
Thermal correction to Energy 0.205685 Eh
Thermal correction to Enthalpy 0.206629 Eh
Thermal correction to Gibbs Free Energy 0.149453 Eh
Sum of electronic and zero-point Energies -1104.049917 Eh
Sum of electronic and thermal Energies -1104.036073 Eh
Sum of electronic and thermal Enthalpies -1104.035129 Eh
Sum of electronic and thermal Free Energies -1104.092304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2689 -1.0257 0.0002 1.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8362 -121.1884 -116.5412 -3.3177 -0.0018 0.0136

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