GENERAL INFO

Title: 000071204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46523
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: -1073.15591024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7192 -0.7261 0.6710 1.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5604 -143.9685 -148.3870 -5.9671 -3.0352 4.5981

JOB |

Energies

Energy Value Units
SCF Done: -1073.15592688 Eh
Zero-point correction 0.407184 Eh
Thermal correction to Energy 0.428904 Eh
Thermal correction to Enthalpy 0.429849 Eh
Thermal correction to Gibbs Free Energy 0.357731 Eh
Sum of electronic and zero-point Energies -1072.748743 Eh
Sum of electronic and thermal Energies -1072.727023 Eh
Sum of electronic and thermal Enthalpies -1072.726078 Eh
Sum of electronic and thermal Free Energies -1072.798196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7907 -0.6224 -0.6941 1.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4385 -144.7848 -148.7328 5.0657 -3.3916 -4.0471

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