GENERAL INFO

Title: 000121100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 3 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1239.74143290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0955 13.8695 2.1529 16.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8573 -120.6525 -139.4463 12.1481 -6.0590 4.8560

JOB |

Energies

Energy Value Units
SCF Done: -1239.74146368 Eh
Zero-point correction 0.414583 Eh
Thermal correction to Energy 0.439413 Eh
Thermal correction to Enthalpy 0.440357 Eh
Thermal correction to Gibbs Free Energy 0.356308 Eh
Sum of electronic and zero-point Energies -1239.326881 Eh
Sum of electronic and thermal Energies -1239.302051 Eh
Sum of electronic and thermal Enthalpies -1239.301107 Eh
Sum of electronic and thermal Free Energies -1239.385155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2438 9.5778 -2.0730 16.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5683 -134.4625 -138.6592 -19.5318 -3.2166 -5.6862

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