GENERAL INFO

Title: 000295312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O4
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: -1337.66066641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2239 0.3667 0.5159 2.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7665 -157.9576 -183.2972 1.6704 1.0713 -3.7464

JOB |

Energies

Energy Value Units
SCF Done: -1337.66067393 Eh
Zero-point correction 0.429034 Eh
Thermal correction to Energy 0.456389 Eh
Thermal correction to Enthalpy 0.457333 Eh
Thermal correction to Gibbs Free Energy 0.367982 Eh
Sum of electronic and zero-point Energies -1337.231640 Eh
Sum of electronic and thermal Energies -1337.204285 Eh
Sum of electronic and thermal Enthalpies -1337.203341 Eh
Sum of electronic and thermal Free Energies -1337.292692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2292 -0.3206 0.5233 2.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6970 -157.8442 -183.5272 2.3142 -1.3421 3.3912

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