GENERAL INFO

Title: 000125261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1110.30411859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4324 4.0910 0.3543 4.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0470 -139.6919 -149.3260 5.9624 13.0940 11.4770

JOB |

Energies

Energy Value Units
SCF Done: -1110.30404308 Eh
Zero-point correction 0.402100 Eh
Thermal correction to Energy 0.425949 Eh
Thermal correction to Enthalpy 0.426893 Eh
Thermal correction to Gibbs Free Energy 0.345311 Eh
Sum of electronic and zero-point Energies -1109.901943 Eh
Sum of electronic and thermal Energies -1109.878094 Eh
Sum of electronic and thermal Enthalpies -1109.877150 Eh
Sum of electronic and thermal Free Energies -1109.958732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7919 3.7046 1.4047 4.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1817 -145.7640 -144.6858 3.4385 15.0974 12.0470

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