GENERAL INFO

Title: 000213775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrClN2
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: -1126.25073350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4886 3.6905 1.0464 5.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0918 -120.5121 -121.3510 0.2780 -1.9016 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -1126.25067872 Eh
Zero-point correction 0.290969 Eh
Thermal correction to Energy 0.309982 Eh
Thermal correction to Enthalpy 0.310926 Eh
Thermal correction to Gibbs Free Energy 0.239612 Eh
Sum of electronic and zero-point Energies -1125.959710 Eh
Sum of electronic and thermal Energies -1125.940697 Eh
Sum of electronic and thermal Enthalpies -1125.939753 Eh
Sum of electronic and thermal Free Energies -1126.011067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9369 -2.9788 1.2752 5.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4386 -118.0996 -122.0526 -2.8710 1.6315 0.0861

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