GENERAL INFO

Title: 000069407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42244
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: -421.241862109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 4.1305 -1.4197 4.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4986 -56.7732 -58.4576 9.6719 -3.8469 0.2688

JOB |

Energies

Energy Value Units
SCF Done: -421.241850484 Eh
Zero-point correction 0.200999 Eh
Thermal correction to Energy 0.212641 Eh
Thermal correction to Enthalpy 0.213585 Eh
Thermal correction to Gibbs Free Energy 0.162081 Eh
Sum of electronic and zero-point Energies -421.040851 Eh
Sum of electronic and thermal Energies -421.029210 Eh
Sum of electronic and thermal Enthalpies -421.028266 Eh
Sum of electronic and thermal Free Energies -421.079769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 -4.2752 0.8893 4.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4048 -57.2261 -58.2494 -10.2180 2.7122 0.2500

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