GENERAL INFO

Title: 000273458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O6
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: -1388.55743504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6057 -4.9934 2.2047 6.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9808 -149.6148 -178.1906 10.3339 14.4663 -4.5419

JOB |

Energies

Energy Value Units
SCF Done: -1388.55749784 Eh
Zero-point correction 0.385179 Eh
Thermal correction to Energy 0.412947 Eh
Thermal correction to Enthalpy 0.413892 Eh
Thermal correction to Gibbs Free Energy 0.321243 Eh
Sum of electronic and zero-point Energies -1388.172319 Eh
Sum of electronic and thermal Energies -1388.144551 Eh
Sum of electronic and thermal Enthalpies -1388.143606 Eh
Sum of electronic and thermal Free Energies -1388.236254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3843 2.3510 3.4398 6.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0300 -168.2845 -167.5853 12.1791 -5.2792 15.1395

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