GENERAL INFO

Title: 000091681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 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: -1055.19694887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4953 3.7250 -3.5304 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6430 -129.2391 -136.8891 1.6249 1.1656 4.4986

JOB |

Energies

Energy Value Units
SCF Done: -1055.19691002 Eh
Zero-point correction 0.399265 Eh
Thermal correction to Energy 0.423008 Eh
Thermal correction to Enthalpy 0.423952 Eh
Thermal correction to Gibbs Free Energy 0.343831 Eh
Sum of electronic and zero-point Energies -1054.797645 Eh
Sum of electronic and thermal Energies -1054.773902 Eh
Sum of electronic and thermal Enthalpies -1054.772958 Eh
Sum of electronic and thermal Free Energies -1054.853079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0788 4.6135 1.7225 5.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3904 -133.5359 -133.4592 1.7302 2.6355 -6.9403

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