GENERAL INFO

Title: 000249307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23ClN6O2
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: -1941.60180171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2835 -0.4114 -1.2509 5.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7612 -196.1983 -213.2680 41.0656 11.0277 12.4317

JOB |

Energies

Energy Value Units
SCF Done: -1941.60182908 Eh
Zero-point correction 0.446188 Eh
Thermal correction to Energy 0.476294 Eh
Thermal correction to Enthalpy 0.477239 Eh
Thermal correction to Gibbs Free Energy 0.380585 Eh
Sum of electronic and zero-point Energies -1941.155641 Eh
Sum of electronic and thermal Energies -1941.125535 Eh
Sum of electronic and thermal Enthalpies -1941.124591 Eh
Sum of electronic and thermal Free Energies -1941.221244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2307 -0.6716 1.3520 5.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9557 -192.2223 -217.1179 -43.0575 -0.4566 -6.2949

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