GENERAL INFO

Title: 000154206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 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: -1170.06184640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1663 -1.6797 0.9781 7.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4129 -146.2896 -159.3984 -11.8514 0.7622 0.6198

JOB |

Energies

Energy Value Units
SCF Done: -1170.06186011 Eh
Zero-point correction 0.490293 Eh
Thermal correction to Energy 0.518495 Eh
Thermal correction to Enthalpy 0.519440 Eh
Thermal correction to Gibbs Free Energy 0.433471 Eh
Sum of electronic and zero-point Energies -1169.571567 Eh
Sum of electronic and thermal Energies -1169.543365 Eh
Sum of electronic and thermal Enthalpies -1169.542421 Eh
Sum of electronic and thermal Free Energies -1169.628389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2992 1.0087 0.9032 7.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4631 -148.5894 -159.5293 -14.6697 -0.8734 -0.6925

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