GENERAL INFO

Title: 000069640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49794
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: -421.224682051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5643 -0.5443 -2.7161 3.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6034 -50.9673 -55.9643 2.1225 -4.4105 -6.2821

JOB |

Energies

Energy Value Units
SCF Done: -421.224688399 Eh
Zero-point correction 0.201082 Eh
Thermal correction to Energy 0.212434 Eh
Thermal correction to Enthalpy 0.213378 Eh
Thermal correction to Gibbs Free Energy 0.163825 Eh
Sum of electronic and zero-point Energies -421.023606 Eh
Sum of electronic and thermal Energies -421.012255 Eh
Sum of electronic and thermal Enthalpies -421.011311 Eh
Sum of electronic and thermal Free Energies -421.060863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 0.7303 2.7044 3.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4045 -51.9956 -55.3120 -1.9954 4.8365 -6.5374

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