GENERAL INFO

Title: 000259942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O3
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: -1110.27049504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5728 3.3239 1.6330 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2309 -142.7455 -149.6582 -7.3617 19.1914 -1.5381

JOB |

Energies

Energy Value Units
SCF Done: -1110.27050225 Eh
Zero-point correction 0.402576 Eh
Thermal correction to Energy 0.427336 Eh
Thermal correction to Enthalpy 0.428281 Eh
Thermal correction to Gibbs Free Energy 0.345560 Eh
Sum of electronic and zero-point Energies -1109.867927 Eh
Sum of electronic and thermal Energies -1109.843166 Eh
Sum of electronic and thermal Enthalpies -1109.842222 Eh
Sum of electronic and thermal Free Energies -1109.924942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5784 -3.2551 1.7636 3.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1082 -142.2401 -149.9302 -8.4050 -18.7705 1.2584

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