GENERAL INFO

Title: 000121301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 O 3
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: -1153.02204166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6797 4.0523 2.3148 4.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6287 -153.6255 -157.3245 3.6646 11.8086 -4.0653

JOB |

Energies

Energy Value Units
SCF Done: -1153.02197405 Eh
Zero-point correction 0.493123 Eh
Thermal correction to Energy 0.522321 Eh
Thermal correction to Enthalpy 0.523265 Eh
Thermal correction to Gibbs Free Energy 0.428018 Eh
Sum of electronic and zero-point Energies -1152.528851 Eh
Sum of electronic and thermal Energies -1152.499653 Eh
Sum of electronic and thermal Enthalpies -1152.498709 Eh
Sum of electronic and thermal Free Energies -1152.593956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5387 3.8468 2.7271 4.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7584 -152.6435 -158.8459 2.5113 11.7152 -3.2519

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