GENERAL INFO

Title: 000131136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 6 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: -1594.03171836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6365 5.4062 -1.5122 8.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8241 -166.5822 -201.0398 -38.5897 14.9290 18.2679

JOB |

Energies

Energy Value Units
SCF Done: -1594.03166494 Eh
Zero-point correction 0.477746 Eh
Thermal correction to Energy 0.511392 Eh
Thermal correction to Enthalpy 0.512336 Eh
Thermal correction to Gibbs Free Energy 0.407618 Eh
Sum of electronic and zero-point Energies -1593.553919 Eh
Sum of electronic and thermal Energies -1593.520273 Eh
Sum of electronic and thermal Enthalpies -1593.519329 Eh
Sum of electronic and thermal Free Energies -1593.624047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9370 -7.0948 -0.9257 8.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8825 -149.3314 -197.5607 -39.8530 -16.0436 -17.8865

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