GENERAL INFO

Title: 000288688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO4
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: -1209.80355115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6152 3.1913 -2.0300 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6406 -151.6721 -156.1856 12.1422 -4.4338 -6.0059

JOB |

Energies

Energy Value Units
SCF Done: -1209.80354562 Eh
Zero-point correction 0.464639 Eh
Thermal correction to Energy 0.493367 Eh
Thermal correction to Enthalpy 0.494311 Eh
Thermal correction to Gibbs Free Energy 0.402187 Eh
Sum of electronic and zero-point Energies -1209.338906 Eh
Sum of electronic and thermal Energies -1209.310179 Eh
Sum of electronic and thermal Enthalpies -1209.309235 Eh
Sum of electronic and thermal Free Energies -1209.401359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9336 5.3569 -1.7823 5.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9573 -162.2909 -156.7923 6.3346 -6.0084 -3.2013

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