GENERAL INFO

Title: 000260834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Br2NO
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: -622.197854395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7348 1.5085 -0.9605 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7928 -110.5356 -114.3971 0.8409 -3.2661 0.9109

JOB |

Energies

Energy Value Units
SCF Done: -622.197803564 Eh
Zero-point correction 0.240973 Eh
Thermal correction to Energy 0.258546 Eh
Thermal correction to Enthalpy 0.259490 Eh
Thermal correction to Gibbs Free Energy 0.191571 Eh
Sum of electronic and zero-point Energies -621.956831 Eh
Sum of electronic and thermal Energies -621.939258 Eh
Sum of electronic and thermal Enthalpies -621.938313 Eh
Sum of electronic and thermal Free Energies -622.006232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7577 -1.3495 1.1192 3.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1405 -109.2867 -114.1091 1.9754 2.0386 -0.4191

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