GENERAL INFO

Title: 000040741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1076.96248541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6312 -2.7200 -0.8532 6.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1152 -139.1010 -148.4829 -9.0456 -0.5204 -1.1877

JOB |

Energies

Energy Value Units
SCF Done: -1076.96250479 Eh
Zero-point correction 0.481812 Eh
Thermal correction to Energy 0.510614 Eh
Thermal correction to Enthalpy 0.511558 Eh
Thermal correction to Gibbs Free Energy 0.416951 Eh
Sum of electronic and zero-point Energies -1076.480692 Eh
Sum of electronic and thermal Energies -1076.451891 Eh
Sum of electronic and thermal Enthalpies -1076.450947 Eh
Sum of electronic and thermal Free Energies -1076.545554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5024 -3.0008 0.7457 6.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3827 -139.7140 -148.7671 7.0652 -1.7331 2.0922

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