GENERAL INFO

Title: 000246228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151828
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: -1429.95150063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6422 4.0251 -3.2313 6.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8318 -167.3377 -184.8259 4.3742 -6.0306 -1.4927

JOB |

Energies

Energy Value Units
SCF Done: -1429.95148737 Eh
Zero-point correction 0.442917 Eh
Thermal correction to Energy 0.471262 Eh
Thermal correction to Enthalpy 0.472206 Eh
Thermal correction to Gibbs Free Energy 0.379304 Eh
Sum of electronic and zero-point Energies -1429.508571 Eh
Sum of electronic and thermal Energies -1429.480225 Eh
Sum of electronic and thermal Enthalpies -1429.479281 Eh
Sum of electronic and thermal Free Energies -1429.572184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7963 -4.3923 -2.4280 6.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4399 -165.5353 -185.4183 5.1207 5.8855 -1.7301

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