GENERAL INFO

Title: 000182926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 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: -1021.45123498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1021 -2.5047 2.6249 3.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2101 -143.2948 -130.7642 6.2214 -5.6466 -10.8318

JOB |

Energies

Energy Value Units
SCF Done: -1021.45125665 Eh
Zero-point correction 0.452524 Eh
Thermal correction to Energy 0.477916 Eh
Thermal correction to Enthalpy 0.478860 Eh
Thermal correction to Gibbs Free Energy 0.392382 Eh
Sum of electronic and zero-point Energies -1020.998732 Eh
Sum of electronic and thermal Energies -1020.973341 Eh
Sum of electronic and thermal Enthalpies -1020.972397 Eh
Sum of electronic and thermal Free Energies -1021.058874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9263 -2.4069 -0.1433 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2267 -138.9493 -147.3240 -7.1694 -2.4410 5.5222

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