GENERAL INFO

Title: 000292425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181189
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: -1185.67390001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4458 -2.7876 -0.8103 2.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4922 -138.5133 -142.8894 13.8143 3.7772 0.1360

JOB |

Energies

Energy Value Units
SCF Done: -1185.67372671 Eh
Zero-point correction 0.418824 Eh
Thermal correction to Energy 0.445644 Eh
Thermal correction to Enthalpy 0.446588 Eh
Thermal correction to Gibbs Free Energy 0.358037 Eh
Sum of electronic and zero-point Energies -1185.254903 Eh
Sum of electronic and thermal Energies -1185.228082 Eh
Sum of electronic and thermal Enthalpies -1185.227138 Eh
Sum of electronic and thermal Free Energies -1185.315690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7119 2.3609 -0.3481 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7617 -153.2067 -143.0955 15.0179 -1.4017 2.3741

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