GENERAL INFO

Title: 000164060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 6 O 6
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: -1516.46736791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4828 7.8501 2.4596 11.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3203 -176.2703 -187.0726 -79.8990 29.3783 4.9771

JOB |

Energies

Energy Value Units
SCF Done: -1516.46734394 Eh
Zero-point correction 0.428992 Eh
Thermal correction to Energy 0.460947 Eh
Thermal correction to Enthalpy 0.461891 Eh
Thermal correction to Gibbs Free Energy 0.358757 Eh
Sum of electronic and zero-point Energies -1516.038352 Eh
Sum of electronic and thermal Energies -1516.006397 Eh
Sum of electronic and thermal Enthalpies -1516.005453 Eh
Sum of electronic and thermal Free Energies -1516.108587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5444 7.7595 -2.5334 11.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6914 -178.4836 -186.7153 80.1840 29.2044 -3.5283

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