GENERAL INFO

Title: 000289946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O5
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: -1353.86328724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0994 -10.8137 0.4080 11.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0103 -214.1881 -169.3781 -15.9449 -5.5745 -4.4279

JOB |

Energies

Energy Value Units
SCF Done: -1353.86324976 Eh
Zero-point correction 0.434433 Eh
Thermal correction to Energy 0.460752 Eh
Thermal correction to Enthalpy 0.461696 Eh
Thermal correction to Gibbs Free Energy 0.376777 Eh
Sum of electronic and zero-point Energies -1353.428816 Eh
Sum of electronic and thermal Energies -1353.402498 Eh
Sum of electronic and thermal Enthalpies -1353.401554 Eh
Sum of electronic and thermal Free Energies -1353.486473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4747 -10.6896 -0.6070 11.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7020 -213.8990 -169.0486 17.4196 -6.0499 3.0040

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