GENERAL INFO

Title: 000297867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO6
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: -1166.29820899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3680 -3.9973 -2.9996 5.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1180 -138.0767 -142.3195 1.4363 3.1434 -6.5348

JOB |

Energies

Energy Value Units
SCF Done: -1166.29806197 Eh
Zero-point correction 0.378153 Eh
Thermal correction to Energy 0.402843 Eh
Thermal correction to Enthalpy 0.403788 Eh
Thermal correction to Gibbs Free Energy 0.320622 Eh
Sum of electronic and zero-point Energies -1165.919909 Eh
Sum of electronic and thermal Energies -1165.895219 Eh
Sum of electronic and thermal Enthalpies -1165.894274 Eh
Sum of electronic and thermal Free Energies -1165.977440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8474 3.4963 -3.3484 5.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4919 -137.5278 -143.1024 -0.0607 -2.2083 6.6652

Report data Creative Commons License
This HTML file Creative Commons License