GENERAL INFO

Title: 000028760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 4
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: -1224.59668678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2925 -3.6654 -2.5648 4.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2470 -153.0030 -168.2830 -15.4963 -6.1368 -6.6023

JOB |

Energies

Energy Value Units
SCF Done: -1224.59665230 Eh
Zero-point correction 0.431904 Eh
Thermal correction to Energy 0.458835 Eh
Thermal correction to Enthalpy 0.459779 Eh
Thermal correction to Gibbs Free Energy 0.372225 Eh
Sum of electronic and zero-point Energies -1224.164748 Eh
Sum of electronic and thermal Energies -1224.137817 Eh
Sum of electronic and thermal Enthalpies -1224.136873 Eh
Sum of electronic and thermal Free Energies -1224.224427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3928 3.9890 1.9564 4.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2228 -170.7409 -152.2686 -12.7217 -10.0276 1.6464

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