GENERAL INFO

Title: 000133885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 4 O 5
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: -1410.43155776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0070 1.0814 -0.2582 6.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9220 -165.2086 -185.2203 -9.6308 8.5016 5.4212

JOB |

Energies

Energy Value Units
SCF Done: -1410.43148302 Eh
Zero-point correction 0.474979 Eh
Thermal correction to Energy 0.504330 Eh
Thermal correction to Enthalpy 0.505275 Eh
Thermal correction to Gibbs Free Energy 0.407304 Eh
Sum of electronic and zero-point Energies -1409.956504 Eh
Sum of electronic and thermal Energies -1409.927153 Eh
Sum of electronic and thermal Enthalpies -1409.926209 Eh
Sum of electronic and thermal Free Energies -1410.024179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0452 -0.6668 -0.5683 6.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1544 -179.3896 -169.9406 12.7962 0.0943 10.0800

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