GENERAL INFO

Title: 000045492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1185.27856936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5707 2.2651 0.4177 7.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6787 -135.5387 -156.5175 11.0041 1.6694 -0.6000

JOB |

Energies

Energy Value Units
SCF Done: -1185.27864508 Eh
Zero-point correction 0.404372 Eh
Thermal correction to Energy 0.429646 Eh
Thermal correction to Enthalpy 0.430590 Eh
Thermal correction to Gibbs Free Energy 0.345933 Eh
Sum of electronic and zero-point Energies -1184.874273 Eh
Sum of electronic and thermal Energies -1184.848999 Eh
Sum of electronic and thermal Enthalpies -1184.848055 Eh
Sum of electronic and thermal Free Energies -1184.932712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3838 2.8116 0.4382 7.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1920 -137.7976 -156.5393 16.3401 1.8770 -0.5586

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