GENERAL INFO

Title: 000064417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1036.10954307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1246 0.9730 0.9111 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4362 -148.3346 -151.9581 6.3951 -5.0178 0.6469

JOB |

Energies

Energy Value Units
SCF Done: -1036.10959089 Eh
Zero-point correction 0.411764 Eh
Thermal correction to Energy 0.431557 Eh
Thermal correction to Enthalpy 0.432501 Eh
Thermal correction to Gibbs Free Energy 0.361993 Eh
Sum of electronic and zero-point Energies -1035.697827 Eh
Sum of electronic and thermal Energies -1035.678034 Eh
Sum of electronic and thermal Enthalpies -1035.677090 Eh
Sum of electronic and thermal Free Energies -1035.747598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1224 1.0288 -0.8504 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7298 -148.2594 -152.0689 -5.9307 -5.4983 -0.4146

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