GENERAL INFO

Title: 000006423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 3 N 1 O 2
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: -1622.83264313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8250 0.0616 0.0103 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7182 -61.3291 -57.0256 0.1879 -0.0354 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1622.83264635 Eh
Zero-point correction 0.018508 Eh
Thermal correction to Energy 0.026031 Eh
Thermal correction to Enthalpy 0.026975 Eh
Thermal correction to Gibbs Free Energy -0.015475 Eh
Sum of electronic and zero-point Energies -1622.814138 Eh
Sum of electronic and thermal Energies -1622.806616 Eh
Sum of electronic and thermal Enthalpies -1622.805672 Eh
Sum of electronic and thermal Free Energies -1622.848121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8177 -0.1751 0.0011 1.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0495 -61.4283 -57.0262 -0.5686 0.0021 0.0009

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