GENERAL INFO

Title: 000192297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 O 4
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: -1376.93765423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2797 1.9922 3.1311 6.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7255 -171.2496 -179.4571 5.8795 9.0814 -13.0885

JOB |

Energies

Energy Value Units
SCF Done: -1376.93763589 Eh
Zero-point correction 0.460437 Eh
Thermal correction to Energy 0.487411 Eh
Thermal correction to Enthalpy 0.488356 Eh
Thermal correction to Gibbs Free Energy 0.402348 Eh
Sum of electronic and zero-point Energies -1376.477199 Eh
Sum of electronic and thermal Energies -1376.450224 Eh
Sum of electronic and thermal Enthalpies -1376.449280 Eh
Sum of electronic and thermal Free Energies -1376.535288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4049 1.5779 -3.1541 6.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2926 -170.3182 -180.2345 -4.2431 9.9083 12.4938

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