GENERAL INFO

Title: 000053494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 1 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: -1435.98742246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1037 -0.8471 1.4903 2.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6276 -173.3590 -176.7584 7.2403 2.8536 -7.7660

JOB |

Energies

Energy Value Units
SCF Done: -1435.98739215 Eh
Zero-point correction 0.471754 Eh
Thermal correction to Energy 0.500879 Eh
Thermal correction to Enthalpy 0.501823 Eh
Thermal correction to Gibbs Free Energy 0.407820 Eh
Sum of electronic and zero-point Energies -1435.515638 Eh
Sum of electronic and thermal Energies -1435.486514 Eh
Sum of electronic and thermal Enthalpies -1435.485569 Eh
Sum of electronic and thermal Free Energies -1435.579572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9016 -0.0995 1.8265 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0380 -174.0577 -171.8010 1.7938 -0.3044 6.2286

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