GENERAL INFO

Title: 000039585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26210
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: -1110.23201100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 1.2204 1.3741 2.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8594 -134.3139 -150.5383 4.5414 -0.2922 -4.4953

JOB |

Energies

Energy Value Units
SCF Done: -1110.23192387 Eh
Zero-point correction 0.403798 Eh
Thermal correction to Energy 0.423942 Eh
Thermal correction to Enthalpy 0.424886 Eh
Thermal correction to Gibbs Free Energy 0.355145 Eh
Sum of electronic and zero-point Energies -1109.828126 Eh
Sum of electronic and thermal Energies -1109.807982 Eh
Sum of electronic and thermal Enthalpies -1109.807038 Eh
Sum of electronic and thermal Free Energies -1109.876779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6192 1.4429 1.3529 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1953 -136.8177 -150.5571 5.7509 -1.6728 -4.6478

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