GENERAL INFO

Title: 000134210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1415.51682688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1251 0.0285 2.2407 6.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3641 -129.6998 -158.0894 7.5874 -2.0165 -10.7886

JOB |

Energies

Energy Value Units
SCF Done: -1415.51665455 Eh
Zero-point correction 0.487391 Eh
Thermal correction to Energy 0.518860 Eh
Thermal correction to Enthalpy 0.519804 Eh
Thermal correction to Gibbs Free Energy 0.421196 Eh
Sum of electronic and zero-point Energies -1415.029263 Eh
Sum of electronic and thermal Energies -1414.997795 Eh
Sum of electronic and thermal Enthalpies -1414.996851 Eh
Sum of electronic and thermal Free Energies -1415.095459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7994 1.0801 2.0353 6.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3330 -134.9807 -156.5977 9.3779 5.6723 11.6445

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