GENERAL INFO

Title: 000192025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 2
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: -496.381434856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1871 -1.5715 0.1510 1.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1952 -67.1935 -59.4571 -1.2124 0.4668 0.5174

JOB |

Energies

Energy Value Units
SCF Done: -496.381413514 Eh
Zero-point correction 0.203865 Eh
Thermal correction to Energy 0.216791 Eh
Thermal correction to Enthalpy 0.217735 Eh
Thermal correction to Gibbs Free Energy 0.164834 Eh
Sum of electronic and zero-point Energies -496.177548 Eh
Sum of electronic and thermal Energies -496.164622 Eh
Sum of electronic and thermal Enthalpies -496.163678 Eh
Sum of electronic and thermal Free Energies -496.216579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1924 -1.5739 -0.0532 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2139 -67.1677 -59.4353 -1.1709 -0.2452 -0.2219

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