GENERAL INFO

Title: 000063739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 2
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: -1128.45448616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1784 -2.5204 -3.6945 4.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7269 -135.5168 -151.5144 4.0537 -6.4219 -0.0690

JOB |

Energies

Energy Value Units
SCF Done: -1128.45448504 Eh
Zero-point correction 0.419009 Eh
Thermal correction to Energy 0.443976 Eh
Thermal correction to Enthalpy 0.444920 Eh
Thermal correction to Gibbs Free Energy 0.362038 Eh
Sum of electronic and zero-point Energies -1128.035477 Eh
Sum of electronic and thermal Energies -1128.010510 Eh
Sum of electronic and thermal Enthalpies -1128.009565 Eh
Sum of electronic and thermal Free Energies -1128.092447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8530 -2.0708 3.6968 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3838 -135.5261 -152.2825 3.7489 -5.4058 1.6992

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