GENERAL INFO

Title: 000229642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO7
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: -1088.01170873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0690 1.5951 2.4986 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6264 -115.5286 -125.3245 1.3292 -4.3599 4.3094

JOB |

Energies

Energy Value Units
SCF Done: -1088.01170363 Eh
Zero-point correction 0.335554 Eh
Thermal correction to Energy 0.359485 Eh
Thermal correction to Enthalpy 0.360429 Eh
Thermal correction to Gibbs Free Energy 0.278817 Eh
Sum of electronic and zero-point Energies -1087.676150 Eh
Sum of electronic and thermal Energies -1087.652218 Eh
Sum of electronic and thermal Enthalpies -1087.651274 Eh
Sum of electronic and thermal Free Energies -1087.732886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5757 3.5845 3.4883 5.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6148 -123.0341 -124.1385 -3.7711 -7.9161 -1.2235

Report data Creative Commons License
This HTML file Creative Commons License