GENERAL INFO

Title: 000105895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1183.00137118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3578 -3.4545 -0.2933 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5718 -150.8172 -154.8547 -4.5195 -3.3099 11.4286

JOB |

Energies

Energy Value Units
SCF Done: -1183.00139154 Eh
Zero-point correction 0.441091 Eh
Thermal correction to Energy 0.468496 Eh
Thermal correction to Enthalpy 0.469440 Eh
Thermal correction to Gibbs Free Energy 0.379720 Eh
Sum of electronic and zero-point Energies -1182.560301 Eh
Sum of electronic and thermal Energies -1182.532895 Eh
Sum of electronic and thermal Enthalpies -1182.531951 Eh
Sum of electronic and thermal Free Energies -1182.621671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3081 3.4693 -0.1382 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9493 -151.1980 -155.7522 0.8777 5.6862 -10.4503

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