GENERAL INFO

Title: 000283721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Br2N2O
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: -789.290196295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7601 2.7137 -2.1836 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1414 -132.2743 -141.7807 9.7331 8.3185 11.9197

JOB |

Energies

Energy Value Units
SCF Done: -789.290151691 Eh
Zero-point correction 0.234878 Eh
Thermal correction to Energy 0.253102 Eh
Thermal correction to Enthalpy 0.254047 Eh
Thermal correction to Gibbs Free Energy 0.184923 Eh
Sum of electronic and zero-point Energies -789.055274 Eh
Sum of electronic and thermal Energies -789.037049 Eh
Sum of electronic and thermal Enthalpies -789.036105 Eh
Sum of electronic and thermal Free Energies -789.105229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8732 -1.8076 -1.9262 3.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3294 -127.6112 -141.6483 5.3192 -3.3939 -14.5055

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