GENERAL INFO

Title: 000184037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1205.42606962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7877 -2.4393 4.0568 6.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0816 -144.8491 -138.7660 -0.0626 1.8540 7.4047

JOB |

Energies

Energy Value Units
SCF Done: -1205.42598930 Eh
Zero-point correction 0.405080 Eh
Thermal correction to Energy 0.432032 Eh
Thermal correction to Enthalpy 0.432976 Eh
Thermal correction to Gibbs Free Energy 0.342077 Eh
Sum of electronic and zero-point Energies -1205.020910 Eh
Sum of electronic and thermal Energies -1204.993957 Eh
Sum of electronic and thermal Enthalpies -1204.993013 Eh
Sum of electronic and thermal Free Energies -1205.083913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7296 1.3575 4.5826 6.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2365 -142.7367 -141.7982 4.9676 -4.0601 -7.3215

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