GENERAL INFO

Title: 000075286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49380
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: -1284.90616783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2777 2.0914 -0.3167 3.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9087 -148.8814 -159.8497 0.9853 13.0367 16.2720

JOB |

Energies

Energy Value Units
SCF Done: -1284.90615031 Eh
Zero-point correction 0.467950 Eh
Thermal correction to Energy 0.496897 Eh
Thermal correction to Enthalpy 0.497841 Eh
Thermal correction to Gibbs Free Energy 0.404767 Eh
Sum of electronic and zero-point Energies -1284.438200 Eh
Sum of electronic and thermal Energies -1284.409253 Eh
Sum of electronic and thermal Enthalpies -1284.408309 Eh
Sum of electronic and thermal Free Energies -1284.501384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6885 -1.1525 -0.5324 3.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5826 -141.2876 -166.4722 2.6131 -7.8133 -15.5322

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