GENERAL INFO

Title: 000213903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrCl2N2
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: -1542.76750754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 2.0246 0.0003 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6956 -115.8682 -133.8847 7.8584 0.0006 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1542.76747483 Eh
Zero-point correction 0.186015 Eh
Thermal correction to Energy 0.202573 Eh
Thermal correction to Enthalpy 0.203517 Eh
Thermal correction to Gibbs Free Energy 0.138045 Eh
Sum of electronic and zero-point Energies -1542.581460 Eh
Sum of electronic and thermal Energies -1542.564902 Eh
Sum of electronic and thermal Enthalpies -1542.563957 Eh
Sum of electronic and thermal Free Energies -1542.629430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 2.0298 0.0003 2.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6461 -114.3653 -133.8846 4.1610 0.0003 0.0018

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