GENERAL INFO

Title: 000107472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1166.29519241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 -1.4030 -4.3184 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2484 -129.5278 -142.9881 -6.5305 -2.6770 -7.6158

JOB |

Energies

Energy Value Units
SCF Done: -1166.29511640 Eh
Zero-point correction 0.377743 Eh
Thermal correction to Energy 0.403548 Eh
Thermal correction to Enthalpy 0.404492 Eh
Thermal correction to Gibbs Free Energy 0.314552 Eh
Sum of electronic and zero-point Energies -1165.917374 Eh
Sum of electronic and thermal Energies -1165.891569 Eh
Sum of electronic and thermal Enthalpies -1165.890624 Eh
Sum of electronic and thermal Free Energies -1165.980564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7905 -1.3120 4.2843 4.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5661 -131.0044 -142.8913 6.0952 0.1295 7.7916

Report data Creative Commons License
This HTML file Creative Commons License