GENERAL INFO

Title: 000044510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 6
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: -1244.67057527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0723 -4.4312 0.8219 9.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7257 -139.6748 -146.4802 6.7419 -2.1130 -6.1915

JOB |

Energies

Energy Value Units
SCF Done: -1244.67060455 Eh
Zero-point correction 0.431889 Eh
Thermal correction to Energy 0.460774 Eh
Thermal correction to Enthalpy 0.461719 Eh
Thermal correction to Gibbs Free Energy 0.370724 Eh
Sum of electronic and zero-point Energies -1244.238716 Eh
Sum of electronic and thermal Energies -1244.209830 Eh
Sum of electronic and thermal Enthalpies -1244.208886 Eh
Sum of electronic and thermal Free Energies -1244.299881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6352 -2.6236 -2.0054 9.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2849 -141.3981 -144.0014 4.9796 -4.2445 7.9327

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