GENERAL INFO

Title: 000256442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Br2N3
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: -921.620996629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7081 -0.5209 -0.5808 1.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5883 -156.3153 -154.3681 -2.7276 -3.0860 9.9307

JOB |

Energies

Energy Value Units
SCF Done: -921.620981709 Eh
Zero-point correction 0.269162 Eh
Thermal correction to Energy 0.289693 Eh
Thermal correction to Enthalpy 0.290637 Eh
Thermal correction to Gibbs Free Energy 0.216814 Eh
Sum of electronic and zero-point Energies -921.351820 Eh
Sum of electronic and thermal Energies -921.331288 Eh
Sum of electronic and thermal Enthalpies -921.330344 Eh
Sum of electronic and thermal Free Energies -921.404168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7072 0.7828 -0.0033 1.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6846 -145.4467 -165.3208 -2.8828 -0.0256 -0.1054

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