GENERAL INFO

Title: 000290829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O4
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: -1278.63916269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9182 -0.0183 -0.3665 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8553 -156.2031 -169.4118 8.2959 -8.0862 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1278.63902744 Eh
Zero-point correction 0.427743 Eh
Thermal correction to Energy 0.454949 Eh
Thermal correction to Enthalpy 0.455893 Eh
Thermal correction to Gibbs Free Energy 0.364198 Eh
Sum of electronic and zero-point Energies -1278.211284 Eh
Sum of electronic and thermal Energies -1278.184078 Eh
Sum of electronic and thermal Enthalpies -1278.183134 Eh
Sum of electronic and thermal Free Energies -1278.274830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8867 0.5336 -0.1675 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9226 -158.3775 -170.3275 4.9235 7.5566 -1.2443

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