GENERAL INFO

Title: 000048089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1282.54181108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1797 -1.2189 2.8014 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1329 -156.0553 -154.6390 -3.7039 -2.8538 4.6964

JOB |

Energies

Energy Value Units
SCF Done: -1282.54178945 Eh
Zero-point correction 0.426844 Eh
Thermal correction to Energy 0.453695 Eh
Thermal correction to Enthalpy 0.454639 Eh
Thermal correction to Gibbs Free Energy 0.365811 Eh
Sum of electronic and zero-point Energies -1282.114945 Eh
Sum of electronic and thermal Energies -1282.088095 Eh
Sum of electronic and thermal Enthalpies -1282.087151 Eh
Sum of electronic and thermal Free Energies -1282.175979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1116 1.0138 2.9088 3.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3914 -155.5365 -155.3722 -4.4872 2.5407 -4.5327

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