GENERAL INFO

Title: 000233631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O5
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: -1369.87319242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8598 3.9227 3.3403 7.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6888 -160.6944 -170.3738 -40.4446 -12.3207 6.1238

JOB |

Energies

Energy Value Units
SCF Done: -1369.87325032 Eh
Zero-point correction 0.419321 Eh
Thermal correction to Energy 0.448227 Eh
Thermal correction to Enthalpy 0.449171 Eh
Thermal correction to Gibbs Free Energy 0.353072 Eh
Sum of electronic and zero-point Energies -1369.453929 Eh
Sum of electronic and thermal Energies -1369.425023 Eh
Sum of electronic and thermal Enthalpies -1369.424079 Eh
Sum of electronic and thermal Free Energies -1369.520178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7299 -4.8300 2.1121 7.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0426 -160.7525 -172.9319 -45.7736 0.6118 -3.8731

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