GENERAL INFO

Title: 000289757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl6N5
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: -3729.60993242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3360 -2.3956 -3.2970 5.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1572 -214.3592 -207.2357 -9.1381 -5.8829 7.7656

JOB |

Energies

Energy Value Units
SCF Done: -3729.60971819 Eh
Zero-point correction 0.347167 Eh
Thermal correction to Energy 0.376196 Eh
Thermal correction to Enthalpy 0.377141 Eh
Thermal correction to Gibbs Free Energy 0.278755 Eh
Sum of electronic and zero-point Energies -3729.262551 Eh
Sum of electronic and thermal Energies -3729.233522 Eh
Sum of electronic and thermal Enthalpies -3729.232578 Eh
Sum of electronic and thermal Free Energies -3729.330963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1628 -3.8310 -1.8459 5.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9190 -204.9035 -212.8402 -12.2568 -3.4772 8.8186

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