GENERAL INFO

Title: 000024908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 3 O 1
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: -976.329927102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7956 -1.5008 0.9798 4.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9054 -86.0006 -131.2411 -3.5237 -10.1540 -8.8494

JOB |

Energies

Energy Value Units
SCF Done: -976.329926576 Eh
Zero-point correction 0.394225 Eh
Thermal correction to Energy 0.416675 Eh
Thermal correction to Enthalpy 0.417620 Eh
Thermal correction to Gibbs Free Energy 0.338221 Eh
Sum of electronic and zero-point Energies -975.935701 Eh
Sum of electronic and thermal Energies -975.913251 Eh
Sum of electronic and thermal Enthalpies -975.912307 Eh
Sum of electronic and thermal Free Energies -975.991706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0512 0.9020 1.1131 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1620 -83.7246 -131.1878 -2.9934 14.1010 1.8632

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