GENERAL INFO

Title: 000178756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104488
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: -1516.33729001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8939 -15.0918 0.2015 15.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1778 -210.9778 -172.3752 -27.9301 7.9567 -15.5464

JOB |

Energies

Energy Value Units
SCF Done: -1516.33718169 Eh
Zero-point correction 0.431132 Eh
Thermal correction to Energy 0.460056 Eh
Thermal correction to Enthalpy 0.461000 Eh
Thermal correction to Gibbs Free Energy 0.368847 Eh
Sum of electronic and zero-point Energies -1515.906050 Eh
Sum of electronic and thermal Energies -1515.877126 Eh
Sum of electronic and thermal Enthalpies -1515.876182 Eh
Sum of electronic and thermal Free Energies -1515.968334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8969 -15.0121 1.5615 15.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2912 -207.3410 -176.8516 29.7168 3.4210 13.6658

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