GENERAL INFO

Title: 000141980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 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: -421.148830006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6443 -0.4976 -1.2631 1.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2357 -56.3397 -60.2431 1.2881 3.1638 -2.6313

JOB |

Energies

Energy Value Units
SCF Done: -421.148830738 Eh
Zero-point correction 0.198499 Eh
Thermal correction to Energy 0.209928 Eh
Thermal correction to Enthalpy 0.210872 Eh
Thermal correction to Gibbs Free Energy 0.161480 Eh
Sum of electronic and zero-point Energies -420.950332 Eh
Sum of electronic and thermal Energies -420.938903 Eh
Sum of electronic and thermal Enthalpies -420.937959 Eh
Sum of electronic and thermal Free Energies -420.987351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6433 -0.5231 -1.2533 1.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2312 -56.4160 -60.1310 1.3850 3.1548 -2.6727

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