GENERAL INFO

Title: 000047076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1075.51625858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7084 -1.6441 -2.4516 3.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5503 -143.6554 -144.5677 2.4569 4.0293 -4.6032

JOB |

Energies

Energy Value Units
SCF Done: -1075.51629407 Eh
Zero-point correction 0.445515 Eh
Thermal correction to Energy 0.471616 Eh
Thermal correction to Enthalpy 0.472560 Eh
Thermal correction to Gibbs Free Energy 0.387616 Eh
Sum of electronic and zero-point Energies -1075.070779 Eh
Sum of electronic and thermal Energies -1075.044679 Eh
Sum of electronic and thermal Enthalpies -1075.043734 Eh
Sum of electronic and thermal Free Energies -1075.128678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6422 1.6177 2.5137 3.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4860 -143.4488 -144.7841 -2.2095 -3.5777 -4.5588

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