GENERAL INFO

Title: 000269178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163825
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: -1104.24688714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5855 0.2248 -1.5626 2.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4577 -118.0286 -121.1735 -4.3918 3.3064 -2.4813

JOB |

Energies

Energy Value Units
SCF Done: -1104.24693198 Eh
Zero-point correction 0.192022 Eh
Thermal correction to Energy 0.206662 Eh
Thermal correction to Enthalpy 0.207606 Eh
Thermal correction to Gibbs Free Energy 0.148101 Eh
Sum of electronic and zero-point Energies -1104.054910 Eh
Sum of electronic and thermal Energies -1104.040270 Eh
Sum of electronic and thermal Enthalpies -1104.039326 Eh
Sum of electronic and thermal Free Energies -1104.098831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -0.3065 -1.4278 2.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8190 -115.5738 -121.4388 -6.4177 -2.9436 3.2521

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