GENERAL INFO

Title: 000065293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1259.39950167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1868 0.0059 -0.3753 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6658 -178.9708 -152.9900 -1.3838 -13.1805 1.3363

JOB |

Energies

Energy Value Units
SCF Done: -1259.39951214 Eh
Zero-point correction 0.395663 Eh
Thermal correction to Energy 0.424180 Eh
Thermal correction to Enthalpy 0.425124 Eh
Thermal correction to Gibbs Free Energy 0.330257 Eh
Sum of electronic and zero-point Energies -1259.003849 Eh
Sum of electronic and thermal Energies -1258.975332 Eh
Sum of electronic and thermal Enthalpies -1258.974388 Eh
Sum of electronic and thermal Free Energies -1259.069255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1921 -0.0054 -0.3438 2.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1048 -178.9476 -153.3175 -1.4617 12.8672 -1.5414

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