GENERAL INFO

Title: 000101558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82693
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: -1284.92469484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6184 1.3332 2.3974 3.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2324 -174.1813 -147.2952 -1.3997 -17.1611 3.1320

JOB |

Energies

Energy Value Units
SCF Done: -1284.92468795 Eh
Zero-point correction 0.469435 Eh
Thermal correction to Energy 0.499307 Eh
Thermal correction to Enthalpy 0.500252 Eh
Thermal correction to Gibbs Free Energy 0.406274 Eh
Sum of electronic and zero-point Energies -1284.455253 Eh
Sum of electronic and thermal Energies -1284.425381 Eh
Sum of electronic and thermal Enthalpies -1284.424436 Eh
Sum of electronic and thermal Free Energies -1284.518414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9199 2.0309 -1.3145 3.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1131 -171.1442 -158.8370 9.4557 -12.9885 -6.3596

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