GENERAL INFO

Title: 000170497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.458305692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6953 -4.6995 -0.0276 5.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2643 -68.6905 -82.5874 10.6624 0.0229 0.0269

JOB |

Energies

Energy Value Units
SCF Done: -573.458303910 Eh
Zero-point correction 0.223556 Eh
Thermal correction to Energy 0.236631 Eh
Thermal correction to Enthalpy 0.237575 Eh
Thermal correction to Gibbs Free Energy 0.182972 Eh
Sum of electronic and zero-point Energies -573.234748 Eh
Sum of electronic and thermal Energies -573.221673 Eh
Sum of electronic and thermal Enthalpies -573.220729 Eh
Sum of electronic and thermal Free Energies -573.275332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6641 -4.7239 0.0339 5.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5012 -69.2945 -82.5873 -11.1017 0.0301 -0.0445

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