GENERAL INFO

Title: 000032439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 9 N 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: -4571.35928047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1913 0.2531 0.8719 1.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7519 -177.5251 -170.6262 3.0229 -2.9400 -0.6589

JOB |

Energies

Energy Value Units
SCF Done: -4571.35934234 Eh
Zero-point correction 0.086340 Eh
Thermal correction to Energy 0.106431 Eh
Thermal correction to Enthalpy 0.107375 Eh
Thermal correction to Gibbs Free Energy 0.032866 Eh
Sum of electronic and zero-point Energies -4571.273002 Eh
Sum of electronic and thermal Energies -4571.252912 Eh
Sum of electronic and thermal Enthalpies -4571.251967 Eh
Sum of electronic and thermal Free Energies -4571.326476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2734 0.1828 0.7676 1.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9282 -176.8698 -171.0178 3.7320 -3.0183 -0.2653

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