GENERAL INFO

Title: 000035085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 9 N 6 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: -5037.61562996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7634 2.9770 0.0715 4.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0944 -213.2986 -212.4811 1.5563 -0.1028 -0.0218

JOB |

Energies

Energy Value Units
SCF Done: -5037.61560900 Eh
Zero-point correction 0.136367 Eh
Thermal correction to Energy 0.164518 Eh
Thermal correction to Enthalpy 0.165462 Eh
Thermal correction to Gibbs Free Energy 0.069755 Eh
Sum of electronic and zero-point Energies -5037.479242 Eh
Sum of electronic and thermal Energies -5037.451091 Eh
Sum of electronic and thermal Enthalpies -5037.450147 Eh
Sum of electronic and thermal Free Energies -5037.545854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6517 -3.0762 0.0932 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4197 -213.5153 -212.4862 0.3736 0.3864 0.0266

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