GENERAL INFO

Title: 000268166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO5
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: -1089.82885257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4735 -0.8012 1.4403 7.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3777 -135.5299 -132.5290 10.3300 -0.9661 1.5521

JOB |

Energies

Energy Value Units
SCF Done: -1089.82881941 Eh
Zero-point correction 0.356572 Eh
Thermal correction to Energy 0.377076 Eh
Thermal correction to Enthalpy 0.378020 Eh
Thermal correction to Gibbs Free Energy 0.305633 Eh
Sum of electronic and zero-point Energies -1089.472247 Eh
Sum of electronic and thermal Energies -1089.451743 Eh
Sum of electronic and thermal Enthalpies -1089.450799 Eh
Sum of electronic and thermal Free Energies -1089.523186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4498 1.1362 -1.3337 7.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1067 -134.7367 -132.5997 -9.0032 0.9745 1.6663

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