GENERAL INFO

Title: 000216199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O5
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: -1069.10904408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9301 2.2354 -1.5310 2.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1128 -130.5069 -118.5317 -6.6517 -17.8012 19.8141

JOB |

Energies

Energy Value Units
SCF Done: -1069.10907841 Eh
Zero-point correction 0.356822 Eh
Thermal correction to Energy 0.380908 Eh
Thermal correction to Enthalpy 0.381852 Eh
Thermal correction to Gibbs Free Energy 0.299793 Eh
Sum of electronic and zero-point Energies -1068.752257 Eh
Sum of electronic and thermal Energies -1068.728170 Eh
Sum of electronic and thermal Enthalpies -1068.727226 Eh
Sum of electronic and thermal Free Energies -1068.809285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1216 -0.3006 -1.9026 2.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6105 -104.7992 -136.0633 7.9926 8.5950 18.7525

Report data Creative Commons License
This HTML file Creative Commons License