GENERAL INFO

Title: 000182212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 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: -1291.48650423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2541 0.5852 3.3333 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1717 -143.7509 -152.5448 -14.4596 21.2419 -1.1492

JOB |

Energies

Energy Value Units
SCF Done: -1291.48670335 Eh
Zero-point correction 0.375920 Eh
Thermal correction to Energy 0.403520 Eh
Thermal correction to Enthalpy 0.404464 Eh
Thermal correction to Gibbs Free Energy 0.313472 Eh
Sum of electronic and zero-point Energies -1291.110783 Eh
Sum of electronic and thermal Energies -1291.083183 Eh
Sum of electronic and thermal Enthalpies -1291.082239 Eh
Sum of electronic and thermal Free Energies -1291.173232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8927 2.6734 1.0099 4.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5100 -146.2869 -152.6644 -21.9864 16.1018 3.1189

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