GENERAL INFO

Title: 000107700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4 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: -1448.24130820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5048 -0.0754 0.5447 0.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1470 -171.2321 -175.6381 3.9919 1.6024 -7.0833

JOB |

Energies

Energy Value Units
SCF Done: -1448.24133193 Eh
Zero-point correction 0.463585 Eh
Thermal correction to Energy 0.493281 Eh
Thermal correction to Enthalpy 0.494225 Eh
Thermal correction to Gibbs Free Energy 0.402544 Eh
Sum of electronic and zero-point Energies -1447.777747 Eh
Sum of electronic and thermal Energies -1447.748051 Eh
Sum of electronic and thermal Enthalpies -1447.747107 Eh
Sum of electronic and thermal Free Energies -1447.838788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3831 -0.4711 0.4340 0.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3134 -176.2571 -177.3812 -13.8859 1.6624 -5.7224

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