GENERAL INFO

Title: 000078179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -497.493960333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5895 -2.0107 0.1493 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1998 -62.5282 -60.0772 7.0564 -6.1282 1.7882

JOB |

Energies

Energy Value Units
SCF Done: -497.493954962 Eh
Zero-point correction 0.227176 Eh
Thermal correction to Energy 0.240645 Eh
Thermal correction to Enthalpy 0.241589 Eh
Thermal correction to Gibbs Free Energy 0.185520 Eh
Sum of electronic and zero-point Energies -497.266779 Eh
Sum of electronic and thermal Energies -497.253310 Eh
Sum of electronic and thermal Enthalpies -497.252366 Eh
Sum of electronic and thermal Free Energies -497.308435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 2.0045 0.1935 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1168 -62.4711 -60.2838 6.8469 6.3867 -1.9531

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