GENERAL INFO

Title: 000294574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186130
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: -497.264349917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0706 2.4724 -1.1967 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6734 -61.5482 -67.1359 -4.5918 7.7135 1.1482

JOB |

Energies

Energy Value Units
SCF Done: -497.264397655 Eh
Zero-point correction 0.213148 Eh
Thermal correction to Energy 0.224637 Eh
Thermal correction to Enthalpy 0.225581 Eh
Thermal correction to Gibbs Free Energy 0.174256 Eh
Sum of electronic and zero-point Energies -497.051250 Eh
Sum of electronic and thermal Energies -497.039761 Eh
Sum of electronic and thermal Enthalpies -497.038817 Eh
Sum of electronic and thermal Free Energies -497.090142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9913 -2.5571 1.1526 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0014 -62.1975 -66.8915 6.6774 -7.2745 1.4104

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