GENERAL INFO

Title: 000264473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18BrN
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: -992.144909573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7962 0.6116 -2.3139 2.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2121 -167.5809 -149.8112 1.2162 -4.4765 3.4259

JOB |

Energies

Energy Value Units
SCF Done: -992.144885445 Eh
Zero-point correction 0.343007 Eh
Thermal correction to Energy 0.363485 Eh
Thermal correction to Enthalpy 0.364430 Eh
Thermal correction to Gibbs Free Energy 0.291764 Eh
Sum of electronic and zero-point Energies -991.801879 Eh
Sum of electronic and thermal Energies -991.781400 Eh
Sum of electronic and thermal Enthalpies -991.780456 Eh
Sum of electronic and thermal Free Energies -991.853122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 1.0333 2.2821 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1036 -146.2038 -151.1892 -0.3713 -3.4352 4.1593

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