GENERAL INFO

Title: 000194790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5
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: -972.133639223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6311 -1.4452 2.2520 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7336 -132.7408 -146.9378 -1.7985 7.0497 -0.4711

JOB |

Energies

Energy Value Units
SCF Done: -972.133566961 Eh
Zero-point correction 0.381203 Eh
Thermal correction to Energy 0.403113 Eh
Thermal correction to Enthalpy 0.404057 Eh
Thermal correction to Gibbs Free Energy 0.328754 Eh
Sum of electronic and zero-point Energies -971.752364 Eh
Sum of electronic and thermal Energies -971.730454 Eh
Sum of electronic and thermal Enthalpies -971.729510 Eh
Sum of electronic and thermal Free Energies -971.804813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6124 -2.4855 -1.0713 5.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0423 -138.8327 -140.1610 5.8210 4.0844 -6.1029

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