GENERAL INFO

Title: 000239999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O5
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: -1239.71341839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7357 3.0006 -2.4609 4.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1779 -140.7807 -146.2722 -12.3849 -2.5425 13.4600

JOB |

Energies

Energy Value Units
SCF Done: -1239.71341686 Eh
Zero-point correction 0.410096 Eh
Thermal correction to Energy 0.438809 Eh
Thermal correction to Enthalpy 0.439753 Eh
Thermal correction to Gibbs Free Energy 0.345326 Eh
Sum of electronic and zero-point Energies -1239.303321 Eh
Sum of electronic and thermal Energies -1239.274608 Eh
Sum of electronic and thermal Enthalpies -1239.273664 Eh
Sum of electronic and thermal Free Energies -1239.368091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4537 3.5926 -1.7467 4.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4277 -143.3079 -140.3577 -9.5154 -2.5735 14.3210

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