GENERAL INFO

Title: 000178090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1022.64716599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7346 0.7254 2.2692 2.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1723 -140.4698 -142.6874 -0.6997 5.6461 -1.1454

JOB |

Energies

Energy Value Units
SCF Done: -1022.64716554 Eh
Zero-point correction 0.474121 Eh
Thermal correction to Energy 0.500371 Eh
Thermal correction to Enthalpy 0.501315 Eh
Thermal correction to Gibbs Free Energy 0.413883 Eh
Sum of electronic and zero-point Energies -1022.173045 Eh
Sum of electronic and thermal Energies -1022.146795 Eh
Sum of electronic and thermal Enthalpies -1022.145851 Eh
Sum of electronic and thermal Free Energies -1022.233283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2686 0.9847 2.2740 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2348 -141.3985 -143.2783 -0.3190 4.3940 2.1360

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