GENERAL INFO

Title: 000111682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1064.62626725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6541 0.3136 -3.4977 12.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
63.7168 -135.8630 -133.1055 13.2773 13.4196 -4.8999

JOB |

Energies

Energy Value Units
SCF Done: -1064.62621594 Eh
Zero-point correction 0.393004 Eh
Thermal correction to Energy 0.417020 Eh
Thermal correction to Enthalpy 0.417964 Eh
Thermal correction to Gibbs Free Energy 0.334705 Eh
Sum of electronic and zero-point Energies -1064.233212 Eh
Sum of electronic and thermal Energies -1064.209196 Eh
Sum of electronic and thermal Enthalpies -1064.208252 Eh
Sum of electronic and thermal Free Energies -1064.291511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8521 3.8256 2.2394 12.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
64.3914 -127.4346 -139.7193 -2.2766 16.8729 1.0294

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