GENERAL INFO

Title: 000196863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 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: -1387.18029857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4536 -1.3746 -7.3932 7.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7108 -160.5130 -196.2548 7.0586 16.2453 -7.0738

JOB |

Energies

Energy Value Units
SCF Done: -1387.18036606 Eh
Zero-point correction 0.431569 Eh
Thermal correction to Energy 0.460615 Eh
Thermal correction to Enthalpy 0.461559 Eh
Thermal correction to Gibbs Free Energy 0.365803 Eh
Sum of electronic and zero-point Energies -1386.748797 Eh
Sum of electronic and thermal Energies -1386.719751 Eh
Sum of electronic and thermal Enthalpies -1386.718807 Eh
Sum of electronic and thermal Free Energies -1386.814563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 -6.9992 -3.0244 7.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4558 -194.6260 -164.6712 10.4038 3.5039 -12.5429

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