GENERAL INFO

Title: 000235916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Br2Cl2N2O2
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: -1781.93749241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3304 -1.6482 0.4664 1.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4016 -168.2301 -165.3302 -0.1493 -4.8664 -9.3125

JOB |

Energies

Energy Value Units
SCF Done: -1781.93750769 Eh
Zero-point correction 0.194988 Eh
Thermal correction to Energy 0.216323 Eh
Thermal correction to Enthalpy 0.217268 Eh
Thermal correction to Gibbs Free Energy 0.140338 Eh
Sum of electronic and zero-point Energies -1781.742520 Eh
Sum of electronic and thermal Energies -1781.721184 Eh
Sum of electronic and thermal Enthalpies -1781.720240 Eh
Sum of electronic and thermal Free Energies -1781.797169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5448 -1.6400 0.2367 1.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8108 -164.6468 -167.3261 -0.8322 -3.6387 -9.6167

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