GENERAL INFO

Title: 000004419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1170.49875515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9698 -1.3233 3.3151 5.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1872 -132.9542 -151.0043 -3.4287 -5.3797 2.2974

JOB |

Energies

Energy Value Units
SCF Done: -1170.49867609 Eh
Zero-point correction 0.443051 Eh
Thermal correction to Energy 0.465274 Eh
Thermal correction to Enthalpy 0.466218 Eh
Thermal correction to Gibbs Free Energy 0.393524 Eh
Sum of electronic and zero-point Energies -1170.055625 Eh
Sum of electronic and thermal Energies -1170.033402 Eh
Sum of electronic and thermal Enthalpies -1170.032458 Eh
Sum of electronic and thermal Free Energies -1170.105152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9031 -1.7036 3.2192 5.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1413 -133.0566 -150.6162 0.2759 -5.0125 3.3518

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