GENERAL INFO

Title: 000148345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80297
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: -421.144229242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8909 0.6597 -3.7602 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3558 -54.8946 -58.4466 -1.6201 7.0523 2.7347

JOB |

Energies

Energy Value Units
SCF Done: -421.144249384 Eh
Zero-point correction 0.198535 Eh
Thermal correction to Energy 0.210057 Eh
Thermal correction to Enthalpy 0.211001 Eh
Thermal correction to Gibbs Free Energy 0.160666 Eh
Sum of electronic and zero-point Energies -420.945715 Eh
Sum of electronic and thermal Energies -420.934192 Eh
Sum of electronic and thermal Enthalpies -420.933248 Eh
Sum of electronic and thermal Free Energies -420.983583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9168 1.1473 3.6204 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4558 -55.3455 -57.3729 2.0966 7.5801 -1.9940

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