GENERAL INFO

Title: 000195297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1446.05810787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0256 1.9288 -2.4886 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8017 -183.7048 -184.9624 -47.4340 1.9542 -4.6348

JOB |

Energies

Energy Value Units
SCF Done: -1446.05808220 Eh
Zero-point correction 0.433981 Eh
Thermal correction to Energy 0.462014 Eh
Thermal correction to Enthalpy 0.462958 Eh
Thermal correction to Gibbs Free Energy 0.374533 Eh
Sum of electronic and zero-point Energies -1445.624101 Eh
Sum of electronic and thermal Energies -1445.596068 Eh
Sum of electronic and thermal Enthalpies -1445.595124 Eh
Sum of electronic and thermal Free Energies -1445.683550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0693 -2.0860 2.3195 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2255 -182.9347 -185.7750 47.5138 1.0679 -5.3280

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