GENERAL INFO

Title: 000185904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 O 3
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: -1301.77488377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2323 3.2168 -1.1991 3.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4635 -170.2892 -173.8559 -7.9094 15.4287 -4.2021

JOB |

Energies

Energy Value Units
SCF Done: -1301.77474966 Eh
Zero-point correction 0.454686 Eh
Thermal correction to Energy 0.481525 Eh
Thermal correction to Enthalpy 0.482469 Eh
Thermal correction to Gibbs Free Energy 0.391601 Eh
Sum of electronic and zero-point Energies -1301.320063 Eh
Sum of electronic and thermal Energies -1301.293225 Eh
Sum of electronic and thermal Enthalpies -1301.292281 Eh
Sum of electronic and thermal Free Energies -1301.383149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4704 2.3599 -0.4068 3.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8379 -174.5922 -179.2897 6.5753 7.6306 7.1152

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