GENERAL INFO

Title: 000171198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1271.31330292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3705 -0.9733 3.5989 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1691 -159.8977 -125.0036 -5.0864 16.2542 -6.4944

JOB |

Energies

Energy Value Units
SCF Done: -1271.31332091 Eh
Zero-point correction 0.332171 Eh
Thermal correction to Energy 0.356396 Eh
Thermal correction to Enthalpy 0.357340 Eh
Thermal correction to Gibbs Free Energy 0.275390 Eh
Sum of electronic and zero-point Energies -1270.981150 Eh
Sum of electronic and thermal Energies -1270.956925 Eh
Sum of electronic and thermal Enthalpies -1270.955981 Eh
Sum of electronic and thermal Free Energies -1271.037930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2183 1.2315 3.6161 4.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8662 -158.8265 -124.8528 -5.5871 -14.2794 8.9286

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