GENERAL INFO

Title: 000054443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34792
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: -1166.17659225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1112 -3.5027 -3.1422 4.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9369 -151.5792 -135.8930 0.7118 0.6756 -0.7657

JOB |

Energies

Energy Value Units
SCF Done: -1166.17654525 Eh
Zero-point correction 0.376580 Eh
Thermal correction to Energy 0.402515 Eh
Thermal correction to Enthalpy 0.403459 Eh
Thermal correction to Gibbs Free Energy 0.314899 Eh
Sum of electronic and zero-point Energies -1165.799965 Eh
Sum of electronic and thermal Energies -1165.774030 Eh
Sum of electronic and thermal Enthalpies -1165.773086 Eh
Sum of electronic and thermal Free Energies -1165.861646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5213 4.5813 -0.2713 4.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1168 -143.7514 -142.9707 -5.0964 1.6991 6.3876

Report data Creative Commons License
This HTML file Creative Commons License