GENERAL INFO

Title: 000153248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 5 O 5
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: -1462.03750137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0559 0.3548 -0.8662 2.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9960 -203.8670 -176.5732 1.0387 -22.5409 -7.7649

JOB |

Energies

Energy Value Units
SCF Done: -1462.03751184 Eh
Zero-point correction 0.420154 Eh
Thermal correction to Energy 0.449476 Eh
Thermal correction to Enthalpy 0.450420 Eh
Thermal correction to Gibbs Free Energy 0.358552 Eh
Sum of electronic and zero-point Energies -1461.617357 Eh
Sum of electronic and thermal Energies -1461.588036 Eh
Sum of electronic and thermal Enthalpies -1461.587092 Eh
Sum of electronic and thermal Free Energies -1461.678960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9559 0.7866 -0.8149 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7978 -198.3647 -183.9202 -4.6837 -18.8220 -11.4200

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