GENERAL INFO

Title: 000240811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrClN4
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: -1155.96346604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6169 -1.6472 0.3456 3.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1417 -101.8361 -126.8350 0.8537 0.9253 -2.7443

JOB |

Energies

Energy Value Units
SCF Done: -1155.96347411 Eh
Zero-point correction 0.223952 Eh
Thermal correction to Energy 0.241171 Eh
Thermal correction to Enthalpy 0.242115 Eh
Thermal correction to Gibbs Free Energy 0.176853 Eh
Sum of electronic and zero-point Energies -1155.739522 Eh
Sum of electronic and thermal Energies -1155.722303 Eh
Sum of electronic and thermal Enthalpies -1155.721359 Eh
Sum of electronic and thermal Free Energies -1155.786621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2653 2.1147 0.2756 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4580 -99.7611 -127.0344 -3.1813 -0.8374 1.3233

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