GENERAL INFO

Title: 000149829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82865
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: -496.346344656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5481 -1.9147 1.9077 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9583 -60.1198 -64.4306 0.8895 0.3943 2.2892

JOB |

Energies

Energy Value Units
SCF Done: -496.346345430 Eh
Zero-point correction 0.204202 Eh
Thermal correction to Energy 0.217006 Eh
Thermal correction to Enthalpy 0.217950 Eh
Thermal correction to Gibbs Free Energy 0.163639 Eh
Sum of electronic and zero-point Energies -496.142144 Eh
Sum of electronic and thermal Energies -496.129339 Eh
Sum of electronic and thermal Enthalpies -496.128395 Eh
Sum of electronic and thermal Free Energies -496.182706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5961 -1.8938 -1.9140 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9706 -60.1826 -64.5855 -0.5569 0.5434 -2.3520

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