GENERAL INFO

Title: 000227464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2N6
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: -1941.45337350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2360 -1.7207 0.0148 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4220 -148.2401 -170.2273 9.8466 -0.3945 0.6993

JOB |

Energies

Energy Value Units
SCF Done: -1941.45338103 Eh
Zero-point correction 0.292989 Eh
Thermal correction to Energy 0.315169 Eh
Thermal correction to Enthalpy 0.316113 Eh
Thermal correction to Gibbs Free Energy 0.239170 Eh
Sum of electronic and zero-point Energies -1941.160392 Eh
Sum of electronic and thermal Energies -1941.138212 Eh
Sum of electronic and thermal Enthalpies -1941.137268 Eh
Sum of electronic and thermal Free Energies -1941.214211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4225 -2.0760 0.0022 2.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8129 -143.8102 -170.1689 -5.8383 -1.0170 0.3570

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