GENERAL INFO

Title: 000193999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 7 O 5
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: -1497.78469684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2038 -0.9647 -1.3837 14.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8581 -211.8030 -164.7365 10.6926 -5.1302 -4.0184

JOB |

Energies

Energy Value Units
SCF Done: -1497.78457797 Eh
Zero-point correction 0.467019 Eh
Thermal correction to Energy 0.497497 Eh
Thermal correction to Enthalpy 0.498441 Eh
Thermal correction to Gibbs Free Energy 0.398806 Eh
Sum of electronic and zero-point Energies -1497.317559 Eh
Sum of electronic and thermal Energies -1497.287081 Eh
Sum of electronic and thermal Enthalpies -1497.286137 Eh
Sum of electronic and thermal Free Energies -1497.385772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1524 -1.7646 -1.0845 14.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7232 -200.3747 -171.5428 17.9187 -2.0064 16.2643

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