GENERAL INFO

Title: 000259573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O5
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: -1185.68803805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4454 -3.0203 0.9748 4.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3311 -144.9340 -148.7689 -18.9578 16.1696 6.4103

JOB |

Energies

Energy Value Units
SCF Done: -1185.68801609 Eh
Zero-point correction 0.419314 Eh
Thermal correction to Energy 0.446693 Eh
Thermal correction to Enthalpy 0.447637 Eh
Thermal correction to Gibbs Free Energy 0.356163 Eh
Sum of electronic and zero-point Energies -1185.268702 Eh
Sum of electronic and thermal Energies -1185.241323 Eh
Sum of electronic and thermal Enthalpies -1185.240379 Eh
Sum of electronic and thermal Free Energies -1185.331853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4766 2.7990 -1.4419 4.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8145 -142.0525 -153.4352 14.4449 -18.3009 5.6849

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