GENERAL INFO

Title: 000043265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 6
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: -1167.36657105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 1.3283 -5.6447 5.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7038 -134.1095 -140.8788 9.2017 12.6566 -5.5999

JOB |

Energies

Energy Value Units
SCF Done: -1167.36650356 Eh
Zero-point correction 0.400776 Eh
Thermal correction to Energy 0.425658 Eh
Thermal correction to Enthalpy 0.426602 Eh
Thermal correction to Gibbs Free Energy 0.345322 Eh
Sum of electronic and zero-point Energies -1166.965727 Eh
Sum of electronic and thermal Energies -1166.940846 Eh
Sum of electronic and thermal Enthalpies -1166.939902 Eh
Sum of electronic and thermal Free Energies -1167.021182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9454 5.3478 2.0373 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9277 -140.2198 -136.1159 -12.3958 7.7409 6.7356

Report data Creative Commons License
This HTML file Creative Commons License