GENERAL INFO

Title: 000201048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: -1097.55741139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4477 0.1075 1.9934 3.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7929 -152.5433 -159.7856 9.2157 14.8763 -2.1219

JOB |

Energies

Energy Value Units
SCF Done: -1097.55728653 Eh
Zero-point correction 0.465366 Eh
Thermal correction to Energy 0.490701 Eh
Thermal correction to Enthalpy 0.491645 Eh
Thermal correction to Gibbs Free Energy 0.408386 Eh
Sum of electronic and zero-point Energies -1097.091921 Eh
Sum of electronic and thermal Energies -1097.066585 Eh
Sum of electronic and thermal Enthalpies -1097.065641 Eh
Sum of electronic and thermal Free Energies -1097.148900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3742 2.0684 0.4651 3.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5098 -160.2285 -154.4137 -14.6050 -5.6697 -4.0092

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