GENERAL INFO

Title: 000096716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 1
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: -593.052623578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7136 -0.3095 -3.7804 3.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6003 -74.1334 -81.4917 2.4826 2.6252 8.5970

JOB |

Energies

Energy Value Units
SCF Done: -593.052571512 Eh
Zero-point correction 0.280854 Eh
Thermal correction to Energy 0.295335 Eh
Thermal correction to Enthalpy 0.296279 Eh
Thermal correction to Gibbs Free Energy 0.240319 Eh
Sum of electronic and zero-point Energies -592.771718 Eh
Sum of electronic and thermal Energies -592.757237 Eh
Sum of electronic and thermal Enthalpies -592.756292 Eh
Sum of electronic and thermal Free Energies -592.812253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9874 0.2910 -3.7201 3.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8896 -74.0592 -81.0495 1.6727 -2.1480 -8.8996

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