GENERAL INFO

Title: 000073027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1243.47616574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2483 0.2109 2.8222 3.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5987 -152.4923 -154.9540 -5.3416 -10.6966 -8.6634

JOB |

Energies

Energy Value Units
SCF Done: -1243.47619135 Eh
Zero-point correction 0.411388 Eh
Thermal correction to Energy 0.435452 Eh
Thermal correction to Enthalpy 0.436397 Eh
Thermal correction to Gibbs Free Energy 0.360395 Eh
Sum of electronic and zero-point Energies -1243.064803 Eh
Sum of electronic and thermal Energies -1243.040739 Eh
Sum of electronic and thermal Enthalpies -1243.039795 Eh
Sum of electronic and thermal Free Energies -1243.115797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2728 -0.2159 2.8021 3.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9893 -151.2262 -155.9901 -5.3056 11.1112 7.8263

Report data Creative Commons License
This HTML file Creative Commons License