GENERAL INFO

Title: 000134715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1425.91160189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4250 1.4604 1.4356 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4097 -139.4989 -162.5836 -12.2543 3.0810 -6.1193

JOB |

Energies

Energy Value Units
SCF Done: -1425.91157629 Eh
Zero-point correction 0.395219 Eh
Thermal correction to Energy 0.425143 Eh
Thermal correction to Enthalpy 0.426087 Eh
Thermal correction to Gibbs Free Energy 0.327302 Eh
Sum of electronic and zero-point Energies -1425.516357 Eh
Sum of electronic and thermal Energies -1425.486433 Eh
Sum of electronic and thermal Enthalpies -1425.485489 Eh
Sum of electronic and thermal Free Energies -1425.584274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 1.4520 1.5047 2.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6700 -135.8267 -163.3216 -11.7284 -0.1316 -4.2734

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