GENERAL INFO

Title: 000121745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 4 N 4 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: -2859.59955921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5910 4.0011 -0.6330 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7012 -189.6376 -173.7513 -23.4126 3.0448 2.8320

JOB |

Energies

Energy Value Units
SCF Done: -2859.59958701 Eh
Zero-point correction 0.210280 Eh
Thermal correction to Energy 0.233777 Eh
Thermal correction to Enthalpy 0.234721 Eh
Thermal correction to Gibbs Free Energy 0.152940 Eh
Sum of electronic and zero-point Energies -2859.389307 Eh
Sum of electronic and thermal Energies -2859.365810 Eh
Sum of electronic and thermal Enthalpies -2859.364866 Eh
Sum of electronic and thermal Free Energies -2859.446647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1168 -3.5039 0.2881 5.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6280 -195.8452 -174.0217 -19.9742 2.8318 4.1468

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