GENERAL INFO

Title: 000248485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O
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: -535.343018623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9780 0.2227 0.3724 1.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8096 -74.6395 -74.7020 -6.1837 14.2869 1.4360

JOB |

Energies

Energy Value Units
SCF Done: -535.343040293 Eh
Zero-point correction 0.218701 Eh
Thermal correction to Energy 0.231245 Eh
Thermal correction to Enthalpy 0.232189 Eh
Thermal correction to Gibbs Free Energy 0.177922 Eh
Sum of electronic and zero-point Energies -535.124340 Eh
Sum of electronic and thermal Energies -535.111795 Eh
Sum of electronic and thermal Enthalpies -535.110851 Eh
Sum of electronic and thermal Free Energies -535.165118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9836 -0.1757 0.3832 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2996 -74.7891 -73.5635 -15.6227 4.0713 0.1373

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