GENERAL INFO

Title: 000241246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14BrNO
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: -836.568130083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5730 -0.6018 1.9578 3.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1884 -120.2421 -133.6172 -3.5216 -9.3334 -3.3703

JOB |

Energies

Energy Value Units
SCF Done: -836.568059556 Eh
Zero-point correction 0.270120 Eh
Thermal correction to Energy 0.286710 Eh
Thermal correction to Enthalpy 0.287654 Eh
Thermal correction to Gibbs Free Energy 0.223384 Eh
Sum of electronic and zero-point Energies -836.297939 Eh
Sum of electronic and thermal Energies -836.281350 Eh
Sum of electronic and thermal Enthalpies -836.280406 Eh
Sum of electronic and thermal Free Energies -836.344675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8465 -0.1811 1.6391 3.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9607 -122.5471 -127.7941 -5.5770 -4.1333 -5.0029

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