GENERAL INFO

Title: 000229836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N2O4
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: -1341.22768751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3523 -5.7629 -0.7164 6.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1003 -179.1924 -174.4594 25.9758 27.9671 6.3752

JOB |

Energies

Energy Value Units
SCF Done: -1341.22762721 Eh
Zero-point correction 0.496588 Eh
Thermal correction to Energy 0.526083 Eh
Thermal correction to Enthalpy 0.527027 Eh
Thermal correction to Gibbs Free Energy 0.431230 Eh
Sum of electronic and zero-point Energies -1340.731039 Eh
Sum of electronic and thermal Energies -1340.701544 Eh
Sum of electronic and thermal Enthalpies -1340.700600 Eh
Sum of electronic and thermal Free Energies -1340.796397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5082 5.5135 1.6018 6.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5346 -171.3340 -179.7644 35.5612 -15.2899 -6.7064

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