GENERAL INFO

Title: 000256039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrN2O2
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: -966.969530615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8958 -4.3652 0.0073 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2333 -149.1217 -130.1708 -2.4207 -0.0048 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -966.969527439 Eh
Zero-point correction 0.286549 Eh
Thermal correction to Energy 0.305147 Eh
Thermal correction to Enthalpy 0.306091 Eh
Thermal correction to Gibbs Free Energy 0.235441 Eh
Sum of electronic and zero-point Energies -966.682978 Eh
Sum of electronic and thermal Energies -966.664380 Eh
Sum of electronic and thermal Enthalpies -966.663436 Eh
Sum of electronic and thermal Free Energies -966.734087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -4.4483 -0.0005 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2319 -145.0835 -130.1738 -1.4279 -0.0134 -0.0113

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