GENERAL INFO

Title: 000151674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 6 Cl 2 N 2 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: -1904.20856484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8248 -0.1036 -3.2196 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2091 -154.5756 -147.5646 -6.5867 -11.6947 -5.3339

JOB |

Energies

Energy Value Units
SCF Done: -1904.20858736 Eh
Zero-point correction 0.178376 Eh
Thermal correction to Energy 0.197288 Eh
Thermal correction to Enthalpy 0.198233 Eh
Thermal correction to Gibbs Free Energy 0.128647 Eh
Sum of electronic and zero-point Energies -1904.030211 Eh
Sum of electronic and thermal Energies -1904.011299 Eh
Sum of electronic and thermal Enthalpies -1904.010355 Eh
Sum of electronic and thermal Free Energies -1904.079940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5222 2.1490 -2.8248 5.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8872 -154.4529 -144.8818 -15.2517 8.1016 -1.3351

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