GENERAL INFO

Title: 000262469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168393
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: -497.301088257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1942 3.3435 0.6889 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8871 -67.7246 -66.1288 -9.5855 1.0775 -0.9647

JOB |

Energies

Energy Value Units
SCF Done: -497.301072873 Eh
Zero-point correction 0.214414 Eh
Thermal correction to Energy 0.225595 Eh
Thermal correction to Enthalpy 0.226540 Eh
Thermal correction to Gibbs Free Energy 0.176463 Eh
Sum of electronic and zero-point Energies -497.086658 Eh
Sum of electronic and thermal Energies -497.075477 Eh
Sum of electronic and thermal Enthalpies -497.074533 Eh
Sum of electronic and thermal Free Energies -497.124610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1464 -3.4202 0.2534 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4107 -67.8924 -65.9763 -9.1824 -2.2637 -0.0987

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