GENERAL INFO

Title: 000141253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 1
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: -497.238444023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6756 -0.6111 4.1693 5.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0411 -64.1995 -69.4287 -0.6566 8.2590 1.2319

JOB |

Energies

Energy Value Units
SCF Done: -497.238552278 Eh
Zero-point correction 0.217127 Eh
Thermal correction to Energy 0.226539 Eh
Thermal correction to Enthalpy 0.227483 Eh
Thermal correction to Gibbs Free Energy 0.183129 Eh
Sum of electronic and zero-point Energies -497.021426 Eh
Sum of electronic and thermal Energies -497.012013 Eh
Sum of electronic and thermal Enthalpies -497.011069 Eh
Sum of electronic and thermal Free Energies -497.055423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4138 0.7242 4.3690 5.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4367 -64.2262 -70.5518 -0.9828 -8.5112 -1.8895

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