GENERAL INFO

Title: 000114160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1114.69703760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4085 0.3651 -0.9518 2.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5461 -154.0474 -154.3354 8.6640 -6.7722 6.2680

JOB |

Energies

Energy Value Units
SCF Done: -1114.69704723 Eh
Zero-point correction 0.477906 Eh
Thermal correction to Energy 0.502805 Eh
Thermal correction to Enthalpy 0.503749 Eh
Thermal correction to Gibbs Free Energy 0.422687 Eh
Sum of electronic and zero-point Energies -1114.219141 Eh
Sum of electronic and thermal Energies -1114.194242 Eh
Sum of electronic and thermal Enthalpies -1114.193298 Eh
Sum of electronic and thermal Free Energies -1114.274360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4256 -0.3781 0.9023 2.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8102 -152.9751 -155.3141 -8.9553 6.5464 6.2160

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