GENERAL INFO

Title: 000188538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1132.03472533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4534 0.9257 0.6074 4.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5291 -155.4651 -156.5376 -1.8811 -1.5672 3.1767

JOB |

Energies

Energy Value Units
SCF Done: -1132.03478136 Eh
Zero-point correction 0.487257 Eh
Thermal correction to Energy 0.514445 Eh
Thermal correction to Enthalpy 0.515389 Eh
Thermal correction to Gibbs Free Energy 0.430242 Eh
Sum of electronic and zero-point Energies -1131.547525 Eh
Sum of electronic and thermal Energies -1131.520337 Eh
Sum of electronic and thermal Enthalpies -1131.519392 Eh
Sum of electronic and thermal Free Energies -1131.604539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3759 -1.2939 0.4861 4.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6850 -154.8905 -157.3663 -1.8377 1.7941 -2.7857

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