GENERAL INFO

Title: 000135031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70175
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: -421.227918762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8837 -4.1253 -1.1995 4.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5388 -58.8420 -57.5650 -3.5030 -1.9221 -0.3619

JOB |

Energies

Energy Value Units
SCF Done: -421.227912711 Eh
Zero-point correction 0.200650 Eh
Thermal correction to Energy 0.212328 Eh
Thermal correction to Enthalpy 0.213272 Eh
Thermal correction to Gibbs Free Energy 0.162868 Eh
Sum of electronic and zero-point Energies -421.027263 Eh
Sum of electronic and thermal Energies -421.015585 Eh
Sum of electronic and thermal Enthalpies -421.014641 Eh
Sum of electronic and thermal Free Energies -421.065045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 4.0911 1.3954 4.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3815 -59.4403 -57.5926 3.1172 2.2735 -0.6182

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