GENERAL INFO

Title: 000130386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 6
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: -1436.12544544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7849 0.8499 1.4820 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2592 -160.0282 -159.2050 10.9552 2.8454 23.5526

JOB |

Energies

Energy Value Units
SCF Done: -1436.12537668 Eh
Zero-point correction 0.482169 Eh
Thermal correction to Energy 0.514254 Eh
Thermal correction to Enthalpy 0.515198 Eh
Thermal correction to Gibbs Free Energy 0.414839 Eh
Sum of electronic and zero-point Energies -1435.643207 Eh
Sum of electronic and thermal Energies -1435.611123 Eh
Sum of electronic and thermal Enthalpies -1435.610179 Eh
Sum of electronic and thermal Free Energies -1435.710538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2821 0.3168 0.8925 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9930 -155.0253 -181.7193 15.0745 3.3974 10.0245

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