GENERAL INFO

Title: 000194426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 7
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: -1159.32548951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4117 -1.4162 -0.2001 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3737 -117.4158 -134.5826 -14.6620 -8.6351 0.4660

JOB |

Energies

Energy Value Units
SCF Done: -1159.32552094 Eh
Zero-point correction 0.343626 Eh
Thermal correction to Energy 0.367854 Eh
Thermal correction to Enthalpy 0.368798 Eh
Thermal correction to Gibbs Free Energy 0.287986 Eh
Sum of electronic and zero-point Energies -1158.981895 Eh
Sum of electronic and thermal Energies -1158.957667 Eh
Sum of electronic and thermal Enthalpies -1158.956723 Eh
Sum of electronic and thermal Free Energies -1159.037534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6446 -0.8797 -0.3092 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0635 -130.6673 -138.0946 -2.1939 2.0453 -5.0648

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