GENERAL INFO

Title: 000043035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1356.09651452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8525 -1.4754 -1.2458 5.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8847 -173.5341 -191.1971 -3.5532 -3.3917 4.2898

JOB |

Energies

Energy Value Units
SCF Done: -1356.09648756 Eh
Zero-point correction 0.465460 Eh
Thermal correction to Energy 0.491684 Eh
Thermal correction to Enthalpy 0.492628 Eh
Thermal correction to Gibbs Free Energy 0.406055 Eh
Sum of electronic and zero-point Energies -1355.631028 Eh
Sum of electronic and thermal Energies -1355.604804 Eh
Sum of electronic and thermal Enthalpies -1355.603859 Eh
Sum of electronic and thermal Free Energies -1355.690432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7797 1.7215 -1.2112 5.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5756 -172.8272 -191.5999 -5.0319 3.7620 -3.3418

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