GENERAL INFO

Title: 000085331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 N 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: -1548.70321820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5380 0.3747 -0.0001 2.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4023 -58.1328 -59.6222 1.9105 -0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1548.70321454 Eh
Zero-point correction 0.021883 Eh
Thermal correction to Energy 0.029266 Eh
Thermal correction to Enthalpy 0.030210 Eh
Thermal correction to Gibbs Free Energy -0.011598 Eh
Sum of electronic and zero-point Energies -1548.681332 Eh
Sum of electronic and thermal Energies -1548.673949 Eh
Sum of electronic and thermal Enthalpies -1548.673005 Eh
Sum of electronic and thermal Free Energies -1548.714813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9419 -1.6767 0.0001 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6356 -63.2384 -59.6219 -5.7127 0.0007 0.0007

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