GENERAL INFO

Title: 000048862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 6 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: -1480.33752653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5441 0.0514 1.9757 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5189 -173.4786 -176.1559 -14.6156 5.1441 15.8079

JOB |

Energies

Energy Value Units
SCF Done: -1480.33771924 Eh
Zero-point correction 0.451269 Eh
Thermal correction to Energy 0.481321 Eh
Thermal correction to Enthalpy 0.482265 Eh
Thermal correction to Gibbs Free Energy 0.388145 Eh
Sum of electronic and zero-point Energies -1479.886450 Eh
Sum of electronic and thermal Energies -1479.856398 Eh
Sum of electronic and thermal Enthalpies -1479.855454 Eh
Sum of electronic and thermal Free Energies -1479.949574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6382 0.0170 1.9471 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5729 -168.6184 -177.1172 -15.7100 -6.6670 -15.5262

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