GENERAL INFO

Title: 000296942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189347
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: -497.307071402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9935 -0.0704 2.1846 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1318 -64.7148 -69.8508 0.2049 1.0579 1.9207

JOB |

Energies

Energy Value Units
SCF Done: -497.307058943 Eh
Zero-point correction 0.216484 Eh
Thermal correction to Energy 0.226950 Eh
Thermal correction to Enthalpy 0.227894 Eh
Thermal correction to Gibbs Free Energy 0.180034 Eh
Sum of electronic and zero-point Energies -497.090575 Eh
Sum of electronic and thermal Energies -497.080109 Eh
Sum of electronic and thermal Enthalpies -497.079165 Eh
Sum of electronic and thermal Free Energies -497.127025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 2.0765 -0.8079 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9168 -70.0757 -64.4646 0.5182 -0.7793 0.8080

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