GENERAL INFO

Title: 000007954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 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: -1658.10706027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6023 -74.6038 -69.1420 -0.0004 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1658.10705708 Eh
Zero-point correction 0.033295 Eh
Thermal correction to Energy 0.041057 Eh
Thermal correction to Enthalpy 0.042001 Eh
Thermal correction to Gibbs Free Energy -0.001094 Eh
Sum of electronic and zero-point Energies -1658.073762 Eh
Sum of electronic and thermal Energies -1658.066000 Eh
Sum of electronic and thermal Enthalpies -1658.065056 Eh
Sum of electronic and thermal Free Energies -1658.108151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6033 -74.6024 -69.1417 -0.0011 -0.0004 0.0000

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