GENERAL INFO

Title: 000250418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25NO5
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: -1396.68233257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0913 3.2444 0.4352 6.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9368 -162.8407 -172.9937 10.2741 -1.2721 0.4088

JOB |

Energies

Energy Value Units
SCF Done: -1396.68225927 Eh
Zero-point correction 0.447244 Eh
Thermal correction to Energy 0.472916 Eh
Thermal correction to Enthalpy 0.473860 Eh
Thermal correction to Gibbs Free Energy 0.394387 Eh
Sum of electronic and zero-point Energies -1396.235016 Eh
Sum of electronic and thermal Energies -1396.209343 Eh
Sum of electronic and thermal Enthalpies -1396.208399 Eh
Sum of electronic and thermal Free Energies -1396.287872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8712 -3.5597 0.4949 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9290 -164.5879 -173.0215 13.2977 0.6826 -0.3021

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