GENERAL INFO

Title: 000000434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5071
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: -573.404563418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2896 0.7246 -0.9718 1.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4971 -86.4664 -79.4614 10.7695 -4.9736 1.3603

JOB |

Energies

Energy Value Units
SCF Done: -573.404565547 Eh
Zero-point correction 0.223364 Eh
Thermal correction to Energy 0.236807 Eh
Thermal correction to Enthalpy 0.237752 Eh
Thermal correction to Gibbs Free Energy 0.181377 Eh
Sum of electronic and zero-point Energies -573.181202 Eh
Sum of electronic and thermal Energies -573.167758 Eh
Sum of electronic and thermal Enthalpies -573.166814 Eh
Sum of electronic and thermal Free Energies -573.223188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 -0.6965 0.9959 1.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0317 -86.6809 -79.6243 -10.1384 4.9986 1.7244

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