GENERAL INFO

Title: 000185406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111106
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: -496.285366747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0671 2.2844 1.2046 5.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0224 -60.5683 -60.9073 -7.1110 4.3221 3.1337

JOB |

Energies

Energy Value Units
SCF Done: -496.285350894 Eh
Zero-point correction 0.203030 Eh
Thermal correction to Energy 0.215426 Eh
Thermal correction to Enthalpy 0.216370 Eh
Thermal correction to Gibbs Free Energy 0.164155 Eh
Sum of electronic and zero-point Energies -496.082320 Eh
Sum of electronic and thermal Energies -496.069925 Eh
Sum of electronic and thermal Enthalpies -496.068981 Eh
Sum of electronic and thermal Free Energies -496.121196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9778 1.9932 1.8959 5.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4478 -59.4842 -62.3889 -1.4520 8.4383 2.0079

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