GENERAL INFO

Title: 000193882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 8
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: -1310.56640843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0727 5.1851 5.7705 7.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7795 -146.9443 -148.6358 15.6859 26.5209 -12.9683

JOB |

Energies

Energy Value Units
SCF Done: -1310.56642617 Eh
Zero-point correction 0.359950 Eh
Thermal correction to Energy 0.386290 Eh
Thermal correction to Enthalpy 0.387234 Eh
Thermal correction to Gibbs Free Energy 0.299843 Eh
Sum of electronic and zero-point Energies -1310.206476 Eh
Sum of electronic and thermal Energies -1310.180136 Eh
Sum of electronic and thermal Enthalpies -1310.179192 Eh
Sum of electronic and thermal Free Energies -1310.266584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 7.5110 -1.5929 7.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0649 -147.8700 -140.9744 -27.2139 15.3198 6.5840

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