GENERAL INFO

Title: 000025660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 2 N 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: -1143.39523871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.6484 -0.0002 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3058 -54.7814 -50.6658 -0.0007 0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1143.39523871 Eh
Zero-point correction 0.023768 Eh
Thermal correction to Energy 0.030960 Eh
Thermal correction to Enthalpy 0.031904 Eh
Thermal correction to Gibbs Free Energy -0.008702 Eh
Sum of electronic and zero-point Energies -1143.371471 Eh
Sum of electronic and thermal Energies -1143.364278 Eh
Sum of electronic and thermal Enthalpies -1143.363334 Eh
Sum of electronic and thermal Free Energies -1143.403941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0004 -1.6484 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3057 -50.6658 -56.2401 -0.0066 0.0070 0.0016

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