GENERAL INFO

Title: 000209266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.64117553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7840 4.2354 -0.7059 4.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1946 -151.2513 -154.2419 -16.0888 -1.8703 0.8976

JOB |

Energies

Energy Value Units
SCF Done: -1129.64120829 Eh
Zero-point correction 0.443626 Eh
Thermal correction to Energy 0.468615 Eh
Thermal correction to Enthalpy 0.469559 Eh
Thermal correction to Gibbs Free Energy 0.385890 Eh
Sum of electronic and zero-point Energies -1129.197583 Eh
Sum of electronic and thermal Energies -1129.172593 Eh
Sum of electronic and thermal Enthalpies -1129.171649 Eh
Sum of electronic and thermal Free Energies -1129.255319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1369 4.1242 -0.2100 4.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1484 -148.4750 -154.7265 15.3642 -3.0268 0.4284

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