GENERAL INFO

Title: 000176157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 4 N 4
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: -2755.55622992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7209 -0.2468 0.5487 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5353 -181.5751 -177.9311 -0.3230 1.2975 -0.8576

JOB |

Energies

Energy Value Units
SCF Done: -2755.55623197 Eh
Zero-point correction 0.348263 Eh
Thermal correction to Energy 0.374860 Eh
Thermal correction to Enthalpy 0.375804 Eh
Thermal correction to Gibbs Free Energy 0.288088 Eh
Sum of electronic and zero-point Energies -2755.207969 Eh
Sum of electronic and thermal Energies -2755.181372 Eh
Sum of electronic and thermal Enthalpies -2755.180428 Eh
Sum of electronic and thermal Free Energies -2755.268144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 -0.6129 0.3194 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0840 -178.0460 -181.4880 1.3871 1.3768 0.9314

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