GENERAL INFO

Title: 000036997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1037.27828401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5076 -0.7080 -2.6366 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5847 -144.2437 -155.0841 7.8584 4.6752 -4.9826

JOB |

Energies

Energy Value Units
SCF Done: -1037.27834264 Eh
Zero-point correction 0.429964 Eh
Thermal correction to Energy 0.452647 Eh
Thermal correction to Enthalpy 0.453591 Eh
Thermal correction to Gibbs Free Energy 0.375617 Eh
Sum of electronic and zero-point Energies -1036.848379 Eh
Sum of electronic and thermal Energies -1036.825696 Eh
Sum of electronic and thermal Enthalpies -1036.824752 Eh
Sum of electronic and thermal Free Energies -1036.902726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3674 1.6452 -2.2059 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4977 -150.1427 -150.3159 7.8647 -1.1181 7.4647

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