GENERAL INFO

Title: 000156275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 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: -1285.84237967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5590 -1.5209 0.1929 2.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3071 -167.5793 -157.5023 2.0801 -4.7672 1.1440

JOB |

Energies

Energy Value Units
SCF Done: -1285.84233896 Eh
Zero-point correction 0.473923 Eh
Thermal correction to Energy 0.502913 Eh
Thermal correction to Enthalpy 0.503857 Eh
Thermal correction to Gibbs Free Energy 0.410754 Eh
Sum of electronic and zero-point Energies -1285.368416 Eh
Sum of electronic and thermal Energies -1285.339426 Eh
Sum of electronic and thermal Enthalpies -1285.338482 Eh
Sum of electronic and thermal Free Energies -1285.431585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 2.6959 0.2912 2.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1463 -157.0946 -167.9454 3.5710 2.6630 2.0594

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