GENERAL INFO

Title: 000056685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 Cl 2 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: -2181.71903953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1713 -0.4244 4.0140 5.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5677 -209.8295 -214.8414 5.2303 -16.2583 -0.9816

JOB |

Energies

Energy Value Units
SCF Done: -2181.71901861 Eh
Zero-point correction 0.467238 Eh
Thermal correction to Energy 0.497715 Eh
Thermal correction to Enthalpy 0.498660 Eh
Thermal correction to Gibbs Free Energy 0.396873 Eh
Sum of electronic and zero-point Energies -2181.251781 Eh
Sum of electronic and thermal Energies -2181.221303 Eh
Sum of electronic and thermal Enthalpies -2181.220359 Eh
Sum of electronic and thermal Free Energies -2181.322146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1778 4.0240 0.2456 5.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3284 -215.0395 -209.6086 -19.7694 -6.2723 1.7672

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