GENERAL INFO

Title: 000134166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 2 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: -1453.26534433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6516 -1.0297 -2.6952 3.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3605 -182.3543 -184.7929 3.6716 -9.8058 -1.7343

JOB |

Energies

Energy Value Units
SCF Done: -1453.26531665 Eh
Zero-point correction 0.483864 Eh
Thermal correction to Energy 0.513928 Eh
Thermal correction to Enthalpy 0.514872 Eh
Thermal correction to Gibbs Free Energy 0.417348 Eh
Sum of electronic and zero-point Energies -1452.781452 Eh
Sum of electronic and thermal Energies -1452.751389 Eh
Sum of electronic and thermal Enthalpies -1452.750444 Eh
Sum of electronic and thermal Free Energies -1452.847969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7170 -1.1899 2.5608 3.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2513 -182.8752 -184.4992 -1.3505 -10.1304 1.6654

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