GENERAL INFO

Title: 000039290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -998.033211876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1332 -2.1303 2.4000 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2303 -139.3742 -143.5308 2.5329 -2.0484 3.4026

JOB |

Energies

Energy Value Units
SCF Done: -998.033237598 Eh
Zero-point correction 0.402855 Eh
Thermal correction to Energy 0.423826 Eh
Thermal correction to Enthalpy 0.424770 Eh
Thermal correction to Gibbs Free Energy 0.349029 Eh
Sum of electronic and zero-point Energies -997.630382 Eh
Sum of electronic and thermal Energies -997.609411 Eh
Sum of electronic and thermal Enthalpies -997.608467 Eh
Sum of electronic and thermal Free Energies -997.684208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1078 2.3227 2.2271 3.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6799 -139.9590 -143.0073 2.2676 1.6193 -3.7277

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