GENERAL INFO

Title: 000019464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 7 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: -3804.84548345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7057 0.0000 -0.0003 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1936 -169.6496 -167.8816 -0.0008 0.0007 1.1302

JOB |

Energies

Energy Value Units
SCF Done: -3804.84548619 Eh
Zero-point correction 0.129222 Eh
Thermal correction to Energy 0.149848 Eh
Thermal correction to Enthalpy 0.150793 Eh
Thermal correction to Gibbs Free Energy 0.073353 Eh
Sum of electronic and zero-point Energies -3804.716264 Eh
Sum of electronic and thermal Energies -3804.695638 Eh
Sum of electronic and thermal Enthalpies -3804.694694 Eh
Sum of electronic and thermal Free Energies -3804.772133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7058 0.0003 -0.0002 2.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6971 -169.4478 -168.0786 -0.0003 -0.0003 -1.2596

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