GENERAL INFO

Title: 000269168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163831
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: -1104.24949511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0762 0.3140 1.4274 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0007 -120.8320 -120.7742 -5.3480 -5.9240 3.2304

JOB |

Energies

Energy Value Units
SCF Done: -1104.24947159 Eh
Zero-point correction 0.192202 Eh
Thermal correction to Energy 0.206764 Eh
Thermal correction to Enthalpy 0.207709 Eh
Thermal correction to Gibbs Free Energy 0.148341 Eh
Sum of electronic and zero-point Energies -1104.057269 Eh
Sum of electronic and thermal Energies -1104.042707 Eh
Sum of electronic and thermal Enthalpies -1104.041763 Eh
Sum of electronic and thermal Free Energies -1104.101131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2156 1.1241 0.9124 1.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4405 -111.5867 -123.5432 -12.6403 -0.5798 1.3804

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