GENERAL INFO

Title: 000148811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79957
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: -496.243399046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9393 3.8879 0.8023 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3050 -66.5295 -58.4100 -5.5708 -0.7675 -2.0551

JOB |

Energies

Energy Value Units
SCF Done: -496.243351442 Eh
Zero-point correction 0.202142 Eh
Thermal correction to Energy 0.215158 Eh
Thermal correction to Enthalpy 0.216102 Eh
Thermal correction to Gibbs Free Energy 0.159578 Eh
Sum of electronic and zero-point Energies -496.041209 Eh
Sum of electronic and thermal Energies -496.028193 Eh
Sum of electronic and thermal Enthalpies -496.027249 Eh
Sum of electronic and thermal Free Energies -496.083773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0285 -3.8993 0.6163 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3337 -66.3390 -57.9958 7.0652 -1.4525 0.8909

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