GENERAL INFO

Title: 000119243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 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: -1319.81282453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6507 0.2438 -4.5629 8.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6332 -164.7660 -161.4114 -5.6884 -0.9463 -8.0938

JOB |

Energies

Energy Value Units
SCF Done: -1319.81285994 Eh
Zero-point correction 0.437557 Eh
Thermal correction to Energy 0.465375 Eh
Thermal correction to Enthalpy 0.466319 Eh
Thermal correction to Gibbs Free Energy 0.381392 Eh
Sum of electronic and zero-point Energies -1319.375303 Eh
Sum of electronic and thermal Energies -1319.347485 Eh
Sum of electronic and thermal Enthalpies -1319.346541 Eh
Sum of electronic and thermal Free Energies -1319.431468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5678 1.5293 -4.4490 8.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2973 -164.8590 -162.7883 -2.5325 0.5723 -8.2245

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