GENERAL INFO

Title: 000200411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 1
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: -1039.62597573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2020 1.9858 -0.9150 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0652 -138.4331 -154.6078 1.8007 0.3544 2.6339

JOB |

Energies

Energy Value Units
SCF Done: -1039.62586685 Eh
Zero-point correction 0.471709 Eh
Thermal correction to Energy 0.496178 Eh
Thermal correction to Enthalpy 0.497122 Eh
Thermal correction to Gibbs Free Energy 0.413569 Eh
Sum of electronic and zero-point Energies -1039.154158 Eh
Sum of electronic and thermal Energies -1039.129689 Eh
Sum of electronic and thermal Enthalpies -1039.128745 Eh
Sum of electronic and thermal Free Energies -1039.212298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2020 -1.8939 -1.0912 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2713 -138.3880 -155.0274 2.1510 -0.0761 -1.1576

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