GENERAL INFO

Title: 000042083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -1274.35197008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2239 -3.2040 -1.6332 3.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4794 -165.7303 -136.4515 2.2118 -7.5307 10.5142

JOB |

Energies

Energy Value Units
SCF Done: -1274.35200922 Eh
Zero-point correction 0.366632 Eh
Thermal correction to Energy 0.392655 Eh
Thermal correction to Enthalpy 0.393600 Eh
Thermal correction to Gibbs Free Energy 0.309893 Eh
Sum of electronic and zero-point Energies -1273.985378 Eh
Sum of electronic and thermal Energies -1273.959354 Eh
Sum of electronic and thermal Enthalpies -1273.958410 Eh
Sum of electronic and thermal Free Energies -1274.042116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4040 3.0292 -1.8104 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5363 -167.2995 -135.9656 4.3185 7.4736 -7.6874

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