GENERAL INFO

Title: 000264221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163249
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: -497.324760257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8690 -4.2931 -1.6470 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1888 -70.9960 -70.1608 -11.3929 26.3311 1.2801

JOB |

Energies

Energy Value Units
SCF Done: -497.324766294 Eh
Zero-point correction 0.211583 Eh
Thermal correction to Energy 0.224658 Eh
Thermal correction to Enthalpy 0.225602 Eh
Thermal correction to Gibbs Free Energy 0.169420 Eh
Sum of electronic and zero-point Energies -497.113184 Eh
Sum of electronic and thermal Energies -497.100108 Eh
Sum of electronic and thermal Enthalpies -497.099164 Eh
Sum of electronic and thermal Free Energies -497.155346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8079 -3.3347 -3.2012 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4511 -72.2576 -68.4215 -21.2617 19.5748 -0.8714

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