GENERAL INFO

Title: 000040653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 5
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: -1170.76194406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -0.9309 1.7649 1.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5957 -134.7222 -157.7123 0.4443 5.4771 3.7783

JOB |

Energies

Energy Value Units
SCF Done: -1170.76185425 Eh
Zero-point correction 0.448563 Eh
Thermal correction to Energy 0.477305 Eh
Thermal correction to Enthalpy 0.478249 Eh
Thermal correction to Gibbs Free Energy 0.385096 Eh
Sum of electronic and zero-point Energies -1170.313291 Eh
Sum of electronic and thermal Energies -1170.284550 Eh
Sum of electronic and thermal Enthalpies -1170.283605 Eh
Sum of electronic and thermal Free Energies -1170.376758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 -0.7364 -1.8547 1.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9774 -134.0518 -157.7830 -1.5885 6.4527 -1.5674

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