GENERAL INFO

Title: 000002311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1415.19099673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0136 -2.3242 -1.5654 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5149 -192.5540 -169.7553 12.2100 1.5769 3.8574

JOB |

Energies

Energy Value Units
SCF Done: -1415.19088455 Eh
Zero-point correction 0.478081 Eh
Thermal correction to Energy 0.508342 Eh
Thermal correction to Enthalpy 0.509287 Eh
Thermal correction to Gibbs Free Energy 0.410071 Eh
Sum of electronic and zero-point Energies -1414.712803 Eh
Sum of electronic and thermal Energies -1414.682542 Eh
Sum of electronic and thermal Enthalpies -1414.681598 Eh
Sum of electronic and thermal Free Energies -1414.780813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2478 -2.1288 -0.9591 5.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0438 -193.3637 -170.6589 11.6836 0.7016 3.7138

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