GENERAL INFO

Title: 000192529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 12
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: -1619.54133294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9893 1.6409 0.8919 4.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4770 -208.7638 -190.8380 3.7663 -11.8333 6.5377

JOB |

Energies

Energy Value Units
SCF Done: -1619.54125935 Eh
Zero-point correction 0.448936 Eh
Thermal correction to Energy 0.478863 Eh
Thermal correction to Enthalpy 0.479807 Eh
Thermal correction to Gibbs Free Energy 0.389612 Eh
Sum of electronic and zero-point Energies -1619.092323 Eh
Sum of electronic and thermal Energies -1619.062396 Eh
Sum of electronic and thermal Enthalpies -1619.061452 Eh
Sum of electronic and thermal Free Energies -1619.151648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7640 -2.2729 0.2582 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4019 -191.7445 -180.7282 -25.3853 -15.5356 10.1072

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