GENERAL INFO

Title: 000006909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 N 3 O 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: -1883.48953435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0016 0.0021 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9932 -91.9916 -84.9197 0.0062 -0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1883.48954020 Eh
Zero-point correction 0.045250 Eh
Thermal correction to Energy 0.056483 Eh
Thermal correction to Enthalpy 0.057428 Eh
Thermal correction to Gibbs Free Energy 0.006370 Eh
Sum of electronic and zero-point Energies -1883.444291 Eh
Sum of electronic and thermal Energies -1883.433057 Eh
Sum of electronic and thermal Enthalpies -1883.432113 Eh
Sum of electronic and thermal Free Energies -1883.483170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0007 0.0021 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9856 -91.9996 -84.9193 0.0013 -0.0010 0.0002

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