GENERAL INFO

Title: 000187275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111762
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: -496.289073468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8317 -5.5127 -0.5946 6.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4803 -67.6824 -60.3479 1.1770 -4.5886 1.3346

JOB |

Energies

Energy Value Units
SCF Done: -496.289091299 Eh
Zero-point correction 0.203603 Eh
Thermal correction to Energy 0.215561 Eh
Thermal correction to Enthalpy 0.216505 Eh
Thermal correction to Gibbs Free Energy 0.165576 Eh
Sum of electronic and zero-point Energies -496.085489 Eh
Sum of electronic and thermal Energies -496.073530 Eh
Sum of electronic and thermal Enthalpies -496.072586 Eh
Sum of electronic and thermal Free Energies -496.123515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6603 -4.9740 0.7914 6.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7701 -68.0340 -61.8274 -1.3976 -4.4806 0.6131

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