GENERAL INFO

Title: 000138138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70434
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: -496.264014615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 5.3844 1.1339 5.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9884 -71.4123 -61.5619 0.3292 -0.8703 -3.0617

JOB |

Energies

Energy Value Units
SCF Done: -496.263938758 Eh
Zero-point correction 0.203862 Eh
Thermal correction to Energy 0.216170 Eh
Thermal correction to Enthalpy 0.217114 Eh
Thermal correction to Gibbs Free Energy 0.163907 Eh
Sum of electronic and zero-point Energies -496.060076 Eh
Sum of electronic and thermal Energies -496.047769 Eh
Sum of electronic and thermal Enthalpies -496.046825 Eh
Sum of electronic and thermal Free Energies -496.100032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -5.5025 -0.0010 5.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9766 -72.6206 -60.7571 0.0178 0.9129 0.0039

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