GENERAL INFO

Title: 000054696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1180.61040482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0673 2.1392 -1.1368 4.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4913 -143.7850 -148.9970 11.3975 -4.0679 4.1558

JOB |

Energies

Energy Value Units
SCF Done: -1180.61039353 Eh
Zero-point correction 0.400925 Eh
Thermal correction to Energy 0.426098 Eh
Thermal correction to Enthalpy 0.427043 Eh
Thermal correction to Gibbs Free Energy 0.341931 Eh
Sum of electronic and zero-point Energies -1180.209468 Eh
Sum of electronic and thermal Energies -1180.184295 Eh
Sum of electronic and thermal Enthalpies -1180.183351 Eh
Sum of electronic and thermal Free Energies -1180.268462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3095 1.2191 1.5311 4.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3365 -147.1373 -149.6444 -10.8936 -4.8898 -4.1260

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