GENERAL INFO

Title: 000026952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 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: -1406.73659451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1977 -3.8458 -2.1359 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2462 -183.8273 -163.8286 -7.0196 -1.1030 18.7646

JOB |

Energies

Energy Value Units
SCF Done: -1406.73660786 Eh
Zero-point correction 0.403955 Eh
Thermal correction to Energy 0.431465 Eh
Thermal correction to Enthalpy 0.432409 Eh
Thermal correction to Gibbs Free Energy 0.344777 Eh
Sum of electronic and zero-point Energies -1406.332652 Eh
Sum of electronic and thermal Energies -1406.305143 Eh
Sum of electronic and thermal Enthalpies -1406.304198 Eh
Sum of electronic and thermal Free Energies -1406.391831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 3.7253 -2.3437 4.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6034 -187.4879 -161.5473 -0.7893 4.0602 -17.1660

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