GENERAL INFO

Title: 000282263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O
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: -497.330656872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3424 -2.3648 0.3740 4.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4243 -60.4139 -67.5041 -8.2421 -1.6693 0.4237

JOB |

Energies

Energy Value Units
SCF Done: -497.330724570 Eh
Zero-point correction 0.217061 Eh
Thermal correction to Energy 0.226797 Eh
Thermal correction to Enthalpy 0.227741 Eh
Thermal correction to Gibbs Free Energy 0.182280 Eh
Sum of electronic and zero-point Energies -497.113664 Eh
Sum of electronic and thermal Energies -497.103928 Eh
Sum of electronic and thermal Enthalpies -497.102983 Eh
Sum of electronic and thermal Free Energies -497.148445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2992 2.4115 0.5377 4.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6894 -60.6949 -67.5108 -8.7659 0.9517 -0.4233

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