GENERAL INFO

Title: 000062278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1113.59999783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 3.4779 1.8941 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3587 -162.6022 -144.4536 -17.3960 -0.4834 -1.5020

JOB |

Energies

Energy Value Units
SCF Done: -1113.59988784 Eh
Zero-point correction 0.453695 Eh
Thermal correction to Energy 0.477389 Eh
Thermal correction to Enthalpy 0.478333 Eh
Thermal correction to Gibbs Free Energy 0.397299 Eh
Sum of electronic and zero-point Energies -1113.146193 Eh
Sum of electronic and thermal Energies -1113.122499 Eh
Sum of electronic and thermal Enthalpies -1113.121554 Eh
Sum of electronic and thermal Free Energies -1113.202589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9791 3.7406 1.2895 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6086 -162.0443 -144.3816 -17.1909 2.5932 1.4765

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