GENERAL INFO

Title: 000035492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 N 5 O 1
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: -3569.25840391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3856 -4.4067 0.0011 6.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3640 -177.7273 -180.5874 8.2446 -0.0168 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3569.25839706 Eh
Zero-point correction 0.181828 Eh
Thermal correction to Energy 0.202723 Eh
Thermal correction to Enthalpy 0.203667 Eh
Thermal correction to Gibbs Free Energy 0.129919 Eh
Sum of electronic and zero-point Energies -3569.076570 Eh
Sum of electronic and thermal Energies -3569.055674 Eh
Sum of electronic and thermal Enthalpies -3569.054730 Eh
Sum of electronic and thermal Free Energies -3569.128478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3286 -4.4755 0.0025 6.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2956 -176.5381 -180.5873 13.1713 -0.0215 -0.0005

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