GENERAL INFO

Title: 000265248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N4O4
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: -1411.17898128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0561 0.3255 2.8091 9.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7937 -176.5732 -164.4184 -20.2680 -17.5826 -3.5133

JOB |

Energies

Energy Value Units
SCF Done: -1411.17884958 Eh
Zero-point correction 0.472527 Eh
Thermal correction to Energy 0.505328 Eh
Thermal correction to Enthalpy 0.506273 Eh
Thermal correction to Gibbs Free Energy 0.406314 Eh
Sum of electronic and zero-point Energies -1410.706323 Eh
Sum of electronic and thermal Energies -1410.673521 Eh
Sum of electronic and thermal Enthalpies -1410.672577 Eh
Sum of electronic and thermal Free Energies -1410.772536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2575 -0.8654 1.8830 9.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2200 -191.1954 -165.4489 -27.1813 -6.8171 -0.5700

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