GENERAL INFO

Title: 000020131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.05483776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5133 4.9514 4.1411 7.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4515 -126.4326 -140.2745 -14.8823 -6.0304 18.1216

JOB |

Energies

Energy Value Units
SCF Done: -1130.05477673 Eh
Zero-point correction 0.454479 Eh
Thermal correction to Energy 0.480991 Eh
Thermal correction to Enthalpy 0.481935 Eh
Thermal correction to Gibbs Free Energy 0.395223 Eh
Sum of electronic and zero-point Energies -1129.600298 Eh
Sum of electronic and thermal Energies -1129.573786 Eh
Sum of electronic and thermal Enthalpies -1129.572842 Eh
Sum of electronic and thermal Free Energies -1129.659554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0522 -5.9974 -0.5564 7.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8119 -115.4370 -151.9585 16.1270 -6.5804 2.7505

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