GENERAL INFO

Title: 000070248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47259
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: -497.492344064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.3932 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4173 -64.9914 -60.3405 4.6707 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -497.492343995 Eh
Zero-point correction 0.226906 Eh
Thermal correction to Energy 0.240905 Eh
Thermal correction to Enthalpy 0.241849 Eh
Thermal correction to Gibbs Free Energy 0.184455 Eh
Sum of electronic and zero-point Energies -497.265438 Eh
Sum of electronic and thermal Energies -497.251439 Eh
Sum of electronic and thermal Enthalpies -497.250495 Eh
Sum of electronic and thermal Free Energies -497.307889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.3932 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4206 -64.9881 -60.4844 4.6792 -0.0001 -0.0002

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