GENERAL INFO

Title: 000245078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26ClN3
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: -1400.67967660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2858 1.9073 1.8436 7.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5876 -148.2676 -151.3175 1.3070 3.8817 -0.6629

JOB |

Energies

Energy Value Units
SCF Done: -1400.67968211 Eh
Zero-point correction 0.423775 Eh
Thermal correction to Energy 0.445259 Eh
Thermal correction to Enthalpy 0.446203 Eh
Thermal correction to Gibbs Free Energy 0.371454 Eh
Sum of electronic and zero-point Energies -1400.255907 Eh
Sum of electronic and thermal Energies -1400.234423 Eh
Sum of electronic and thermal Enthalpies -1400.233479 Eh
Sum of electronic and thermal Free Energies -1400.308228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4423 -1.5265 1.5424 7.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9099 -147.7693 -151.0339 -1.8234 -3.2190 0.3634

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