GENERAL INFO

Title: 000179658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 4
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: -1018.32219580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5905 -1.7528 -3.8972 4.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2584 -135.1053 -140.4245 -9.3970 -4.0035 -2.1217

JOB |

Energies

Energy Value Units
SCF Done: -1018.32220003 Eh
Zero-point correction 0.416136 Eh
Thermal correction to Energy 0.439791 Eh
Thermal correction to Enthalpy 0.440735 Eh
Thermal correction to Gibbs Free Energy 0.361529 Eh
Sum of electronic and zero-point Energies -1017.906064 Eh
Sum of electronic and thermal Energies -1017.882409 Eh
Sum of electronic and thermal Enthalpies -1017.881465 Eh
Sum of electronic and thermal Free Energies -1017.960671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5711 3.7908 -1.9886 4.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8854 -139.6562 -137.6326 -9.1852 -1.4586 1.9269

Report data Creative Commons License
This HTML file Creative Commons License