GENERAL INFO

Title: 000260903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO5
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: -1092.29272864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 0.0770 1.8673 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3987 -135.7681 -145.8728 3.5641 10.7759 -7.6745

JOB |

Energies

Energy Value Units
SCF Done: -1092.29275884 Eh
Zero-point correction 0.396349 Eh
Thermal correction to Energy 0.421864 Eh
Thermal correction to Enthalpy 0.422808 Eh
Thermal correction to Gibbs Free Energy 0.337422 Eh
Sum of electronic and zero-point Energies -1091.896410 Eh
Sum of electronic and thermal Energies -1091.870895 Eh
Sum of electronic and thermal Enthalpies -1091.869951 Eh
Sum of electronic and thermal Free Energies -1091.955337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 1.8469 -0.3678 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8337 -142.9300 -138.7362 10.6790 -4.8802 8.7979

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