GENERAL INFO

Title: 000044207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1208.10588960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6792 -2.8646 3.4719 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9484 -165.6512 -155.2801 11.5669 -2.5629 0.1813

JOB |

Energies

Energy Value Units
SCF Done: -1208.10581838 Eh
Zero-point correction 0.499166 Eh
Thermal correction to Energy 0.525932 Eh
Thermal correction to Enthalpy 0.526877 Eh
Thermal correction to Gibbs Free Energy 0.437836 Eh
Sum of electronic and zero-point Energies -1207.606652 Eh
Sum of electronic and thermal Energies -1207.579886 Eh
Sum of electronic and thermal Enthalpies -1207.578942 Eh
Sum of electronic and thermal Free Energies -1207.667983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9814 -2.8080 -3.4455 4.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2257 -167.6984 -155.3850 -11.0158 -1.9407 -0.5467

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