GENERAL INFO

Title: 000005749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.37104697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5979 -1.7428 -1.9272 18.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3163 -135.8491 -136.3067 -2.9935 7.7244 -0.3293

JOB |

Energies

Energy Value Units
SCF Done: -1099.37093293 Eh
Zero-point correction 0.517015 Eh
Thermal correction to Energy 0.543716 Eh
Thermal correction to Enthalpy 0.544660 Eh
Thermal correction to Gibbs Free Energy 0.459338 Eh
Sum of electronic and zero-point Energies -1098.853918 Eh
Sum of electronic and thermal Energies -1098.827217 Eh
Sum of electronic and thermal Enthalpies -1098.826273 Eh
Sum of electronic and thermal Free Energies -1098.911595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7546 -1.3317 2.2010 17.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8448 -135.4914 -136.5444 3.9405 3.6360 -0.3894

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