GENERAL INFO

Title: 000039027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1111.40006447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8647 0.8042 0.6035 1.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1395 -128.8974 -151.9924 -9.0809 2.4847 3.7677

JOB |

Energies

Energy Value Units
SCF Done: -1111.40005597 Eh
Zero-point correction 0.421568 Eh
Thermal correction to Energy 0.447742 Eh
Thermal correction to Enthalpy 0.448686 Eh
Thermal correction to Gibbs Free Energy 0.364294 Eh
Sum of electronic and zero-point Energies -1110.978487 Eh
Sum of electronic and thermal Energies -1110.952314 Eh
Sum of electronic and thermal Enthalpies -1110.951370 Eh
Sum of electronic and thermal Free Energies -1111.035762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8378 0.8306 0.6061 1.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0035 -129.2848 -151.8923 -9.3008 3.1440 3.0941

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