GENERAL INFO

Title: 000289596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183281
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: -1092.24126008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7448 -2.2117 1.5700 2.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1338 -121.0615 -124.4192 -2.1646 0.2504 -0.9205

JOB |

Energies

Energy Value Units
SCF Done: -1092.24126642 Eh
Zero-point correction 0.399827 Eh
Thermal correction to Energy 0.423452 Eh
Thermal correction to Enthalpy 0.424396 Eh
Thermal correction to Gibbs Free Energy 0.346950 Eh
Sum of electronic and zero-point Energies -1091.841440 Eh
Sum of electronic and thermal Energies -1091.817815 Eh
Sum of electronic and thermal Enthalpies -1091.816871 Eh
Sum of electronic and thermal Free Energies -1091.894316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7130 1.9079 1.1563 2.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6383 -129.2627 -124.7684 -16.7312 -0.2178 0.0904

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