GENERAL INFO

Title: 000192008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 5
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: -1092.32010858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6014 3.1832 -4.7762 6.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4499 -146.8584 -138.6627 -3.1832 -2.2191 -6.9229

JOB |

Energies

Energy Value Units
SCF Done: -1092.31996925 Eh
Zero-point correction 0.395695 Eh
Thermal correction to Energy 0.420361 Eh
Thermal correction to Enthalpy 0.421305 Eh
Thermal correction to Gibbs Free Energy 0.338703 Eh
Sum of electronic and zero-point Energies -1091.924275 Eh
Sum of electronic and thermal Energies -1091.899608 Eh
Sum of electronic and thermal Enthalpies -1091.898664 Eh
Sum of electronic and thermal Free Energies -1091.981266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7029 4.0606 3.9897 6.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6380 -143.1681 -142.6993 3.4199 -4.1810 7.0920

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