GENERAL INFO

Title: 000182351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1093.24158504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0066 -2.8768 -0.3694 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9584 -142.3921 -146.4287 4.8869 2.8081 1.8861

JOB |

Energies

Energy Value Units
SCF Done: -1093.24160664 Eh
Zero-point correction 0.410200 Eh
Thermal correction to Energy 0.431483 Eh
Thermal correction to Enthalpy 0.432427 Eh
Thermal correction to Gibbs Free Energy 0.363059 Eh
Sum of electronic and zero-point Energies -1092.831407 Eh
Sum of electronic and thermal Energies -1092.810124 Eh
Sum of electronic and thermal Enthalpies -1092.809179 Eh
Sum of electronic and thermal Free Energies -1092.878547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0658 -2.8598 -0.3307 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6581 -142.7584 -146.4974 4.8112 2.7277 1.7870

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