GENERAL INFO

Title: 000043817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29179
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: -1036.10869500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2740 2.7534 0.5006 4.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3588 -140.4542 -151.8263 -5.2205 -1.9841 -0.7384

JOB |

Energies

Energy Value Units
SCF Done: -1036.10874064 Eh
Zero-point correction 0.411773 Eh
Thermal correction to Energy 0.431549 Eh
Thermal correction to Enthalpy 0.432493 Eh
Thermal correction to Gibbs Free Energy 0.362022 Eh
Sum of electronic and zero-point Energies -1035.696967 Eh
Sum of electronic and thermal Energies -1035.677192 Eh
Sum of electronic and thermal Enthalpies -1035.676247 Eh
Sum of electronic and thermal Free Energies -1035.746719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2724 2.7760 -0.3694 4.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2865 -140.5369 -151.7314 5.7063 -1.7900 1.2696

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