GENERAL INFO

Title: 000187558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1353.17241913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7269 -0.4775 5.9494 6.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9419 -148.7320 -191.9702 -5.7251 -2.4059 14.4764

JOB |

Energies

Energy Value Units
SCF Done: -1353.17238028 Eh
Zero-point correction 0.435240 Eh
Thermal correction to Energy 0.464910 Eh
Thermal correction to Enthalpy 0.465854 Eh
Thermal correction to Gibbs Free Energy 0.373003 Eh
Sum of electronic and zero-point Energies -1352.737140 Eh
Sum of electronic and thermal Energies -1352.707470 Eh
Sum of electronic and thermal Enthalpies -1352.706526 Eh
Sum of electronic and thermal Free Energies -1352.799377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0088 3.4299 -4.7750 6.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3460 -155.8606 -186.9098 0.6391 0.3780 20.6581

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