GENERAL INFO

Title: cat-Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319959
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H41LiN4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -936.970398871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6609 0.4432 0.7092 7.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8033 -141.3562 -144.8305 -0.7964 -0.9466 0.4778

JOB |

Energies

Energy Value Units
SCF Done: -936.970398871 Eh
Zero-point correction 0.593969 Eh
Thermal correction to Energy 0.621459 Eh
Thermal correction to Enthalpy 0.622403 Eh
Thermal correction to Gibbs Free Energy 0.540471 Eh
Sum of electronic and zero-point Energies -936.376430 Eh
Sum of electronic and thermal Energies -936.348940 Eh
Sum of electronic and thermal Enthalpies -936.347996 Eh
Sum of electronic and thermal Free Energies -936.429928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6609 0.4432 0.7091 7.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8033 -141.3562 -144.8305 -0.7964 -0.9466 0.4778

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