GENERAL INFO

Title: 000034959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 7 N 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: -3860.14389011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7579 4.2783 0.3386 5.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1157 -172.2927 -175.0618 -13.5196 -0.4932 0.7329

JOB |

Energies

Energy Value Units
SCF Done: -3860.14383777 Eh
Zero-point correction 0.146501 Eh
Thermal correction to Energy 0.168187 Eh
Thermal correction to Enthalpy 0.169131 Eh
Thermal correction to Gibbs Free Energy 0.088176 Eh
Sum of electronic and zero-point Energies -3859.997337 Eh
Sum of electronic and thermal Energies -3859.975651 Eh
Sum of electronic and thermal Enthalpies -3859.974707 Eh
Sum of electronic and thermal Free Energies -3860.055662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0646 -4.8114 -0.0417 5.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1499 -164.4816 -175.1228 15.6864 -0.2339 0.1962

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