GENERAL INFO

Title: 000279992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Br2N2
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: -833.062176666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3470 -0.0053 -0.0067 1.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5787 -167.6070 -145.4011 -0.0578 -0.0070 -6.2997

JOB |

Energies

Energy Value Units
SCF Done: -833.062201602 Eh
Zero-point correction 0.339739 Eh
Thermal correction to Energy 0.360220 Eh
Thermal correction to Enthalpy 0.361165 Eh
Thermal correction to Gibbs Free Energy 0.286926 Eh
Sum of electronic and zero-point Energies -832.722463 Eh
Sum of electronic and thermal Energies -832.701981 Eh
Sum of electronic and thermal Enthalpies -832.701037 Eh
Sum of electronic and thermal Free Energies -832.775276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3471 -0.0066 0.0004 1.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7286 -167.0929 -145.9146 0.0467 -0.0212 7.1299

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