GENERAL INFO

Title: 000005421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 3 O 3
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: -1317.01016960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2858 1.2115 1.5560 1.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9577 -81.0909 -162.0893 2.5461 -2.6622 -5.9700

JOB |

Energies

Energy Value Units
SCF Done: -1317.01014570 Eh
Zero-point correction 0.431820 Eh
Thermal correction to Energy 0.460103 Eh
Thermal correction to Enthalpy 0.461047 Eh
Thermal correction to Gibbs Free Energy 0.371698 Eh
Sum of electronic and zero-point Energies -1316.578325 Eh
Sum of electronic and thermal Energies -1316.550043 Eh
Sum of electronic and thermal Enthalpies -1316.549099 Eh
Sum of electronic and thermal Free Energies -1316.638447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3039 -1.0692 -1.6886 2.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5429 -81.5562 -162.0174 -1.0564 0.3996 -6.2082

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