GENERAL INFO

Title: 000003189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 2 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: -1149.96879989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5118 -3.5457 -0.9813 4.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9849 -152.0572 -155.6851 15.8108 14.5923 5.9821

JOB |

Energies

Energy Value Units
SCF Done: -1149.96877549 Eh
Zero-point correction 0.455516 Eh
Thermal correction to Energy 0.484505 Eh
Thermal correction to Enthalpy 0.485449 Eh
Thermal correction to Gibbs Free Energy 0.389528 Eh
Sum of electronic and zero-point Energies -1149.513259 Eh
Sum of electronic and thermal Energies -1149.484270 Eh
Sum of electronic and thermal Enthalpies -1149.483326 Eh
Sum of electronic and thermal Free Energies -1149.579247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2825 3.6774 -1.0529 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8403 -154.7981 -156.7101 13.9274 -13.5985 -4.2975

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