GENERAL INFO

Title: 000197771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1073.04378277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 1.2166 2.9118 3.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9078 -142.5592 -139.1357 -1.5429 3.6296 4.2382

JOB |

Energies

Energy Value Units
SCF Done: -1073.04370766 Eh
Zero-point correction 0.405331 Eh
Thermal correction to Energy 0.427207 Eh
Thermal correction to Enthalpy 0.428151 Eh
Thermal correction to Gibbs Free Energy 0.355663 Eh
Sum of electronic and zero-point Energies -1072.638376 Eh
Sum of electronic and thermal Energies -1072.616501 Eh
Sum of electronic and thermal Enthalpies -1072.615557 Eh
Sum of electronic and thermal Free Energies -1072.688044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 1.5588 -2.7500 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9768 -142.1693 -140.1616 1.8311 3.0430 -5.3343

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