GENERAL INFO

Title: 000132070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3 O 7
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: -1316.31364522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3802 2.4674 -2.0252 5.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2114 -167.4197 -166.9195 1.0019 23.8869 4.4451

JOB |

Energies

Energy Value Units
SCF Done: -1316.31353588 Eh
Zero-point correction 0.452979 Eh
Thermal correction to Energy 0.483038 Eh
Thermal correction to Enthalpy 0.483983 Eh
Thermal correction to Gibbs Free Energy 0.390134 Eh
Sum of electronic and zero-point Energies -1315.860557 Eh
Sum of electronic and thermal Energies -1315.830498 Eh
Sum of electronic and thermal Enthalpies -1315.829553 Eh
Sum of electronic and thermal Free Energies -1315.923402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1322 -3.1491 -1.5429 5.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2517 -169.2880 -164.2350 0.5598 -24.1553 -6.9107

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