GENERAL INFO

Title: 000037636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1112.41259642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1756 -3.6999 -0.5893 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4720 -146.6021 -150.6982 12.0541 3.5538 4.0490

JOB |

Energies

Energy Value Units
SCF Done: -1112.41261834 Eh
Zero-point correction 0.434372 Eh
Thermal correction to Energy 0.457672 Eh
Thermal correction to Enthalpy 0.458617 Eh
Thermal correction to Gibbs Free Energy 0.380053 Eh
Sum of electronic and zero-point Energies -1111.978247 Eh
Sum of electronic and thermal Energies -1111.954946 Eh
Sum of electronic and thermal Enthalpies -1111.954002 Eh
Sum of electronic and thermal Free Energies -1112.032566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2692 3.6902 -0.0532 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3604 -144.9782 -151.6121 11.2879 -1.5864 -3.7458

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