GENERAL INFO

Title: 000109444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 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: -1337.66127297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3302 1.5953 0.6011 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8425 -176.7764 -175.5297 -10.0108 20.6783 0.2952

JOB |

Energies

Energy Value Units
SCF Done: -1337.66124838 Eh
Zero-point correction 0.429918 Eh
Thermal correction to Energy 0.457948 Eh
Thermal correction to Enthalpy 0.458892 Eh
Thermal correction to Gibbs Free Energy 0.364503 Eh
Sum of electronic and zero-point Energies -1337.231330 Eh
Sum of electronic and thermal Energies -1337.203301 Eh
Sum of electronic and thermal Enthalpies -1337.202356 Eh
Sum of electronic and thermal Free Energies -1337.296745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3371 -1.3750 -0.9786 4.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7934 -176.8382 -175.4652 14.9925 -17.6708 -0.0238

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