GENERAL INFO

Title: 000155223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 1 Cl 1 N 4 O 2
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: -1573.82017641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3415 6.7849 1.1939 7.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9941 -183.3788 -159.9067 -34.3744 -4.1170 1.0721

JOB |

Energies

Energy Value Units
SCF Done: -1573.82018201 Eh
Zero-point correction 0.292498 Eh
Thermal correction to Energy 0.316988 Eh
Thermal correction to Enthalpy 0.317932 Eh
Thermal correction to Gibbs Free Energy 0.232646 Eh
Sum of electronic and zero-point Energies -1573.527684 Eh
Sum of electronic and thermal Energies -1573.503194 Eh
Sum of electronic and thermal Enthalpies -1573.502250 Eh
Sum of electronic and thermal Free Energies -1573.587536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1746 3.0793 -6.2234 7.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7447 -158.4602 -182.7030 -15.8193 37.4273 2.4241

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