GENERAL INFO

Title: 000071230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46487
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: -1183.09259198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5739 -2.4763 0.8795 4.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6874 -146.0060 -139.6593 23.1154 -6.6236 5.2917

JOB |

Energies

Energy Value Units
SCF Done: -1183.09241218 Eh
Zero-point correction 0.447171 Eh
Thermal correction to Energy 0.472320 Eh
Thermal correction to Enthalpy 0.473264 Eh
Thermal correction to Gibbs Free Energy 0.390706 Eh
Sum of electronic and zero-point Energies -1182.645241 Eh
Sum of electronic and thermal Energies -1182.620093 Eh
Sum of electronic and thermal Enthalpies -1182.619148 Eh
Sum of electronic and thermal Free Energies -1182.701706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7978 -2.0841 -0.9539 4.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0678 -141.5160 -140.2477 -14.4283 -11.2845 -5.2908

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