GENERAL INFO

Title: 000063702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.31686766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1947 -1.1453 1.2408 2.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2014 -149.5039 -150.6648 1.4004 -3.2125 7.4975

JOB |

Energies

Energy Value Units
SCF Done: -1053.31686184 Eh
Zero-point correction 0.416362 Eh
Thermal correction to Energy 0.439012 Eh
Thermal correction to Enthalpy 0.439956 Eh
Thermal correction to Gibbs Free Energy 0.362364 Eh
Sum of electronic and zero-point Energies -1052.900500 Eh
Sum of electronic and thermal Energies -1052.877850 Eh
Sum of electronic and thermal Enthalpies -1052.876906 Eh
Sum of electronic and thermal Free Energies -1052.954497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1612 1.0249 -1.3711 2.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8352 -148.0395 -151.8029 -1.0927 3.7435 7.1870

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