GENERAL INFO

Title: 000128012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 5
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: -1284.90121284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 -1.6991 -2.5903 3.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2916 -137.7383 -164.5036 1.8016 -6.1474 2.8195

JOB |

Energies

Energy Value Units
SCF Done: -1284.90115557 Eh
Zero-point correction 0.467839 Eh
Thermal correction to Energy 0.497727 Eh
Thermal correction to Enthalpy 0.498671 Eh
Thermal correction to Gibbs Free Energy 0.401028 Eh
Sum of electronic and zero-point Energies -1284.433317 Eh
Sum of electronic and thermal Energies -1284.403429 Eh
Sum of electronic and thermal Enthalpies -1284.402485 Eh
Sum of electronic and thermal Free Energies -1284.500127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 1.6476 2.5750 3.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3103 -148.4090 -167.4844 -13.6352 2.6477 7.4858

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