GENERAL INFO

Title: 000035214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 Cl 15 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: -7406.07079423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 0.0003 -0.0127 0.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6162 -258.9167 -256.3248 -0.0020 -0.4175 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -7406.07078905 Eh
Zero-point correction 0.081964 Eh
Thermal correction to Energy 0.112045 Eh
Thermal correction to Enthalpy 0.112989 Eh
Thermal correction to Gibbs Free Energy 0.016928 Eh
Sum of electronic and zero-point Energies -7405.988825 Eh
Sum of electronic and thermal Energies -7405.958745 Eh
Sum of electronic and thermal Enthalpies -7405.957800 Eh
Sum of electronic and thermal Free Energies -7406.053861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0730 0.0001 0.0147 0.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5877 -258.9175 -256.3510 0.0040 -0.5104 0.0017

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