GENERAL INFO

Title: 000139014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71610
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: -421.205563572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 2.0529 -3.8387 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7120 -55.2143 -59.2725 4.0908 -6.5803 0.1862

JOB |

Energies

Energy Value Units
SCF Done: -421.205555440 Eh
Zero-point correction 0.199902 Eh
Thermal correction to Energy 0.211357 Eh
Thermal correction to Enthalpy 0.212301 Eh
Thermal correction to Gibbs Free Energy 0.161503 Eh
Sum of electronic and zero-point Energies -421.005653 Eh
Sum of electronic and thermal Energies -420.994199 Eh
Sum of electronic and thermal Enthalpies -420.993255 Eh
Sum of electronic and thermal Free Energies -421.044053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 -2.2179 -3.7344 4.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3981 -55.3673 -59.8187 4.4006 6.4203 -0.6415

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