GENERAL INFO

Title: 000021809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 Cl 7 N 3 O 1
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: -3801.46238822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3419 -0.0009 -0.3094 1.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8956 -157.6613 -166.4228 -0.0023 0.0012 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -3801.46238408 Eh
Zero-point correction 0.077740 Eh
Thermal correction to Energy 0.096701 Eh
Thermal correction to Enthalpy 0.097646 Eh
Thermal correction to Gibbs Free Energy 0.025803 Eh
Sum of electronic and zero-point Energies -3801.384644 Eh
Sum of electronic and thermal Energies -3801.365683 Eh
Sum of electronic and thermal Enthalpies -3801.364739 Eh
Sum of electronic and thermal Free Energies -3801.436581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3441 0.0005 0.3000 1.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5032 -157.6615 -166.4740 0.0004 0.1854 0.0028

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