GENERAL INFO

Title: 000004642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1112.62471788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7413 -3.2853 -4.2557 5.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7519 -140.5726 -158.6671 -13.2160 -1.7793 -1.5059

JOB |

Energies

Energy Value Units
SCF Done: -1112.62458585 Eh
Zero-point correction 0.447224 Eh
Thermal correction to Energy 0.471235 Eh
Thermal correction to Enthalpy 0.472180 Eh
Thermal correction to Gibbs Free Energy 0.392556 Eh
Sum of electronic and zero-point Energies -1112.177362 Eh
Sum of electronic and thermal Energies -1112.153350 Eh
Sum of electronic and thermal Enthalpies -1112.152406 Eh
Sum of electronic and thermal Free Energies -1112.232030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5411 3.5072 -3.8439 5.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8851 -146.5791 -158.1157 -10.0775 -0.9178 3.8590

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