GENERAL INFO

Title: 000087126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Br 1 Cl 2 N 4 O 4
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: -2070.33557524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2946 -3.3457 1.2164 12.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2345 -178.9435 -187.9294 -10.8232 -4.2521 5.4222

JOB |

Energies

Energy Value Units
SCF Done: -2070.33558203 Eh
Zero-point correction 0.293981 Eh
Thermal correction to Energy 0.321387 Eh
Thermal correction to Enthalpy 0.322331 Eh
Thermal correction to Gibbs Free Energy 0.230726 Eh
Sum of electronic and zero-point Energies -2070.041601 Eh
Sum of electronic and thermal Energies -2070.014195 Eh
Sum of electronic and thermal Enthalpies -2070.013251 Eh
Sum of electronic and thermal Free Energies -2070.104856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3361 2.3881 -2.4381 12.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6182 -188.5859 -176.2003 -7.8822 11.3784 -2.2782

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