GENERAL INFO

Title: 000070568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3
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: -786.640505096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -2.5697 0.0022 2.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3718 -125.2776 -110.6708 -13.5841 1.0796 0.6334

JOB |

Energies

Energy Value Units
SCF Done: -786.640498816 Eh
Zero-point correction 0.359662 Eh
Thermal correction to Energy 0.378775 Eh
Thermal correction to Enthalpy 0.379719 Eh
Thermal correction to Gibbs Free Energy 0.311215 Eh
Sum of electronic and zero-point Energies -786.280837 Eh
Sum of electronic and thermal Energies -786.261724 Eh
Sum of electronic and thermal Enthalpies -786.260780 Eh
Sum of electronic and thermal Free Energies -786.329284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0709 2.3296 1.0919 2.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5728 -122.6591 -113.9907 -11.0608 -6.3285 -6.3378

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