GENERAL INFO

Title: 000113248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -2057.56172681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5101 0.4217 -0.4308 15.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9593 -158.6782 -173.0747 -0.1387 3.7767 12.0798

JOB |

Energies

Energy Value Units
SCF Done: -2057.56173380 Eh
Zero-point correction 0.304438 Eh
Thermal correction to Energy 0.330098 Eh
Thermal correction to Enthalpy 0.331043 Eh
Thermal correction to Gibbs Free Energy 0.244489 Eh
Sum of electronic and zero-point Energies -2057.257296 Eh
Sum of electronic and thermal Energies -2057.231635 Eh
Sum of electronic and thermal Enthalpies -2057.230691 Eh
Sum of electronic and thermal Free Energies -2057.317245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5152 0.3061 0.3471 15.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0394 -162.0557 -169.3315 -1.2226 3.7490 13.4441

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