GENERAL INFO

Title: 000045264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1 O 3
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: -1097.80947411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1052 0.7714 1.0940 4.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7100 -146.1229 -154.0029 -0.3148 -2.8121 3.3955

JOB |

Energies

Energy Value Units
SCF Done: -1097.80945102 Eh
Zero-point correction 0.482504 Eh
Thermal correction to Energy 0.506268 Eh
Thermal correction to Enthalpy 0.507212 Eh
Thermal correction to Gibbs Free Energy 0.429193 Eh
Sum of electronic and zero-point Energies -1097.326947 Eh
Sum of electronic and thermal Energies -1097.303183 Eh
Sum of electronic and thermal Enthalpies -1097.302239 Eh
Sum of electronic and thermal Free Energies -1097.380258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1815 -0.2439 -1.0445 4.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3677 -144.0611 -155.4033 1.6165 -1.8797 -1.7979

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