GENERAL INFO

Title: 000236821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O5
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: -1429.85029930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2350 2.1894 -0.4463 4.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4729 -163.8317 -180.0548 -14.0581 3.7086 2.3787

JOB |

Energies

Energy Value Units
SCF Done: -1429.85032265 Eh
Zero-point correction 0.445250 Eh
Thermal correction to Energy 0.472850 Eh
Thermal correction to Enthalpy 0.473794 Eh
Thermal correction to Gibbs Free Energy 0.385434 Eh
Sum of electronic and zero-point Energies -1429.405073 Eh
Sum of electronic and thermal Energies -1429.377473 Eh
Sum of electronic and thermal Enthalpies -1429.376529 Eh
Sum of electronic and thermal Free Energies -1429.464889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1465 -4.6436 -0.2184 4.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3565 -218.7996 -179.6691 1.4014 1.6535 -2.0648

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