GENERAL INFO

Title: 000180155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 4 O 3
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: -1105.40248928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 4.5013 -6.4560 7.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4703 -148.4614 -144.5713 18.1023 26.3135 6.3049

JOB |

Energies

Energy Value Units
SCF Done: -1105.40247893 Eh
Zero-point correction 0.390506 Eh
Thermal correction to Energy 0.416335 Eh
Thermal correction to Enthalpy 0.417279 Eh
Thermal correction to Gibbs Free Energy 0.329879 Eh
Sum of electronic and zero-point Energies -1105.011973 Eh
Sum of electronic and thermal Energies -1104.986144 Eh
Sum of electronic and thermal Enthalpies -1104.985200 Eh
Sum of electronic and thermal Free Energies -1105.072600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2066 5.5593 5.5672 7.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0516 -150.2495 -144.3490 -17.7904 30.2793 -2.2155

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