GENERAL INFO

Title: 000019610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1285.09317371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3894 -1.3649 -3.2556 13.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8438 -154.6361 -161.5923 4.8319 3.1839 3.1832

JOB |

Energies

Energy Value Units
SCF Done: -1285.09299971 Eh
Zero-point correction 0.473157 Eh
Thermal correction to Energy 0.499653 Eh
Thermal correction to Enthalpy 0.500598 Eh
Thermal correction to Gibbs Free Energy 0.412368 Eh
Sum of electronic and zero-point Energies -1284.619843 Eh
Sum of electronic and thermal Energies -1284.593346 Eh
Sum of electronic and thermal Enthalpies -1284.592402 Eh
Sum of electronic and thermal Free Energies -1284.680632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4004 3.5947 0.9476 13.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8111 -159.7253 -156.2116 5.0838 6.0828 4.6281

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