GENERAL INFO

Title: 000114101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -2125.56522488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7936 -2.1464 1.6118 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3155 -158.1214 -149.1682 3.6243 -1.0948 -11.8967

JOB |

Energies

Energy Value Units
SCF Done: -2125.56517365 Eh
Zero-point correction 0.305378 Eh
Thermal correction to Energy 0.327149 Eh
Thermal correction to Enthalpy 0.328093 Eh
Thermal correction to Gibbs Free Energy 0.248447 Eh
Sum of electronic and zero-point Energies -2125.259796 Eh
Sum of electronic and thermal Energies -2125.238025 Eh
Sum of electronic and thermal Enthalpies -2125.237081 Eh
Sum of electronic and thermal Free Energies -2125.316726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6769 -1.7010 -2.2770 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2444 -163.6983 -144.3392 -4.8509 -5.3392 7.7279

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