GENERAL INFO

Title: 000027781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18327
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: -1036.05133698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5988 -1.2359 2.6902 5.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2002 -134.1296 -156.5921 -8.1505 5.3654 0.7476

JOB |

Energies

Energy Value Units
SCF Done: -1036.05133642 Eh
Zero-point correction 0.407468 Eh
Thermal correction to Energy 0.429178 Eh
Thermal correction to Enthalpy 0.430122 Eh
Thermal correction to Gibbs Free Energy 0.356476 Eh
Sum of electronic and zero-point Energies -1035.643868 Eh
Sum of electronic and thermal Energies -1035.622158 Eh
Sum of electronic and thermal Enthalpies -1035.621214 Eh
Sum of electronic and thermal Free Energies -1035.694860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6781 -1.1103 -2.6074 5.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0033 -133.2651 -156.5302 8.1051 5.6937 -1.5427

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