GENERAL INFO

Title: 000054586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 7 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: -1610.80536086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3212 -2.9386 -4.7837 5.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6779 -207.4777 -199.7973 -18.8594 5.7151 5.6929

JOB |

Energies

Energy Value Units
SCF Done: -1610.80522681 Eh
Zero-point correction 0.458187 Eh
Thermal correction to Energy 0.488439 Eh
Thermal correction to Enthalpy 0.489383 Eh
Thermal correction to Gibbs Free Energy 0.396794 Eh
Sum of electronic and zero-point Energies -1610.347040 Eh
Sum of electronic and thermal Energies -1610.316788 Eh
Sum of electronic and thermal Enthalpies -1610.315844 Eh
Sum of electronic and thermal Free Energies -1610.408433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 -2.2959 -4.7099 5.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4386 -216.3795 -200.4927 -3.0834 3.4027 7.3320

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