GENERAL INFO

Title: 000040938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 1 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: -1434.75001001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3477 -0.1626 -2.1595 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4493 -173.8058 -180.3055 -2.7128 2.8332 -0.9374

JOB |

Energies

Energy Value Units
SCF Done: -1434.74999331 Eh
Zero-point correction 0.448023 Eh
Thermal correction to Energy 0.478620 Eh
Thermal correction to Enthalpy 0.479564 Eh
Thermal correction to Gibbs Free Energy 0.380337 Eh
Sum of electronic and zero-point Energies -1434.301971 Eh
Sum of electronic and thermal Energies -1434.271374 Eh
Sum of electronic and thermal Enthalpies -1434.270429 Eh
Sum of electronic and thermal Free Energies -1434.369656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4791 0.0745 -2.0764 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9225 -173.9834 -180.9839 -1.5092 0.4961 0.3281

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