GENERAL INFO

Title: 000266305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN4
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: -1372.70415169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 2.1012 0.1979 2.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9417 -137.8824 -146.7146 -10.9534 -1.8277 4.2416

JOB |

Energies

Energy Value Units
SCF Done: -1372.70418215 Eh
Zero-point correction 0.292344 Eh
Thermal correction to Energy 0.311309 Eh
Thermal correction to Enthalpy 0.312253 Eh
Thermal correction to Gibbs Free Energy 0.241854 Eh
Sum of electronic and zero-point Energies -1372.411838 Eh
Sum of electronic and thermal Energies -1372.392873 Eh
Sum of electronic and thermal Enthalpies -1372.391929 Eh
Sum of electronic and thermal Free Energies -1372.462328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 -2.0749 0.3463 2.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4443 -138.7163 -146.0629 -9.4919 2.9256 -4.7643

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