GENERAL INFO

Title: 000020517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 O 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: -1241.59046172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3545 -3.3346 -0.6120 3.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9342 -138.5651 -170.7754 -4.8863 4.5710 -0.7078

JOB |

Energies

Energy Value Units
SCF Done: -1241.59044102 Eh
Zero-point correction 0.432587 Eh
Thermal correction to Energy 0.456664 Eh
Thermal correction to Enthalpy 0.457608 Eh
Thermal correction to Gibbs Free Energy 0.376780 Eh
Sum of electronic and zero-point Energies -1241.157854 Eh
Sum of electronic and thermal Energies -1241.133777 Eh
Sum of electronic and thermal Enthalpies -1241.132833 Eh
Sum of electronic and thermal Free Energies -1241.213661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3251 3.3045 0.7705 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6493 -138.5924 -170.9020 4.9088 -4.0394 0.9518

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