GENERAL INFO

Title: 000261891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O4
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: -1227.09316712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6757 4.7624 -0.5105 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7922 -148.8741 -158.2460 -3.3396 -20.1558 -0.4821

JOB |

Energies

Energy Value Units
SCF Done: -1227.09314141 Eh
Zero-point correction 0.473536 Eh
Thermal correction to Energy 0.504736 Eh
Thermal correction to Enthalpy 0.505681 Eh
Thermal correction to Gibbs Free Energy 0.408069 Eh
Sum of electronic and zero-point Energies -1226.619605 Eh
Sum of electronic and thermal Energies -1226.588405 Eh
Sum of electronic and thermal Enthalpies -1226.587461 Eh
Sum of electronic and thermal Free Energies -1226.685073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3653 4.7824 -0.6240 4.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0990 -148.8000 -159.6386 -2.1479 -19.6825 -1.0356

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