GENERAL INFO

Title: 000060311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 Br 1 Cl 1 N 6 O 3
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: -1949.71843311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8502 2.8700 -3.5305 8.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1472 -214.0831 -206.2969 44.9385 -20.0031 -6.7351

JOB |

Energies

Energy Value Units
SCF Done: -1949.71843852 Eh
Zero-point correction 0.358313 Eh
Thermal correction to Energy 0.388277 Eh
Thermal correction to Enthalpy 0.389222 Eh
Thermal correction to Gibbs Free Energy 0.291885 Eh
Sum of electronic and zero-point Energies -1949.360125 Eh
Sum of electronic and thermal Energies -1949.330161 Eh
Sum of electronic and thermal Enthalpies -1949.329217 Eh
Sum of electronic and thermal Free Energies -1949.426553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7611 4.2259 2.0116 8.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.7311 -212.3624 -213.1555 -47.4403 -0.0165 7.3278

Report data Creative Commons License
This HTML file Creative Commons License