GENERAL INFO

Title: 000230801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14BrNO2
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: -911.740060157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2726 1.4929 0.2409 2.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6347 -110.3023 -141.7771 6.2611 -0.3615 1.5530

JOB |

Energies

Energy Value Units
SCF Done: -911.740193091 Eh
Zero-point correction 0.271026 Eh
Thermal correction to Energy 0.290393 Eh
Thermal correction to Enthalpy 0.291337 Eh
Thermal correction to Gibbs Free Energy 0.219284 Eh
Sum of electronic and zero-point Energies -911.469168 Eh
Sum of electronic and thermal Energies -911.449800 Eh
Sum of electronic and thermal Enthalpies -911.448856 Eh
Sum of electronic and thermal Free Energies -911.520910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 1.8528 0.0192 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3347 -109.5932 -141.7814 1.4079 0.1308 -0.0560

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