GENERAL INFO

Title: 000189228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Br 1 N 2 O 1
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: -890.631088521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2995 4.2187 -0.3021 4.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9798 -148.2870 -128.4548 -11.0166 -2.8126 -1.3168

JOB |

Energies

Energy Value Units
SCF Done: -890.631027212 Eh
Zero-point correction 0.261816 Eh
Thermal correction to Energy 0.279732 Eh
Thermal correction to Enthalpy 0.280676 Eh
Thermal correction to Gibbs Free Energy 0.211737 Eh
Sum of electronic and zero-point Energies -890.369211 Eh
Sum of electronic and thermal Energies -890.351295 Eh
Sum of electronic and thermal Enthalpies -890.350351 Eh
Sum of electronic and thermal Free Energies -890.419290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4418 -4.1778 -0.2087 4.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8510 -148.3960 -128.4048 14.9167 2.6486 -2.8347

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