GENERAL INFO

Title: 000058189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.36052842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1975 2.1442 -0.3237 2.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5921 -155.9145 -151.7521 -10.4862 -0.3880 2.9136

JOB |

Energies

Energy Value Units
SCF Done: -1074.36058839 Eh
Zero-point correction 0.426746 Eh
Thermal correction to Energy 0.450563 Eh
Thermal correction to Enthalpy 0.451508 Eh
Thermal correction to Gibbs Free Energy 0.370505 Eh
Sum of electronic and zero-point Energies -1073.933843 Eh
Sum of electronic and thermal Energies -1073.910025 Eh
Sum of electronic and thermal Enthalpies -1073.909081 Eh
Sum of electronic and thermal Free Energies -1073.990084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 1.9575 -0.9046 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6291 -152.9008 -153.4514 -10.8564 2.8639 3.1575

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