GENERAL INFO

Title: 000057371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 4
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: -1164.58602576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5883 2.0432 -1.4591 4.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7563 -150.5661 -150.8194 -6.4396 -0.8433 1.3319

JOB |

Energies

Energy Value Units
SCF Done: -1164.58593678 Eh
Zero-point correction 0.411826 Eh
Thermal correction to Energy 0.435918 Eh
Thermal correction to Enthalpy 0.436862 Eh
Thermal correction to Gibbs Free Energy 0.355134 Eh
Sum of electronic and zero-point Energies -1164.174111 Eh
Sum of electronic and thermal Energies -1164.150019 Eh
Sum of electronic and thermal Enthalpies -1164.149075 Eh
Sum of electronic and thermal Free Energies -1164.230802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5741 -2.1767 1.2897 4.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3268 -151.2582 -150.8381 5.9990 -0.1553 0.8805

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