GENERAL INFO

Title: 000249733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl9N
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: -4500.05995801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9348 0.1505 -0.0004 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2138 -169.2451 -165.2470 0.4788 0.0032 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -4500.06003491 Eh
Zero-point correction 0.082080 Eh
Thermal correction to Energy 0.100192 Eh
Thermal correction to Enthalpy 0.101136 Eh
Thermal correction to Gibbs Free Energy 0.032823 Eh
Sum of electronic and zero-point Energies -4499.977955 Eh
Sum of electronic and thermal Energies -4499.959843 Eh
Sum of electronic and thermal Enthalpies -4499.958898 Eh
Sum of electronic and thermal Free Energies -4500.027212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8439 -0.6066 -0.0007 1.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3528 -169.1305 -165.2484 -0.0207 -0.0024 -0.0055

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