GENERAL INFO

Title: 000261812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.521032525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4850 -2.3214 -1.9600 8.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7004 -83.1629 -75.8350 -11.8108 -2.1974 2.1851

JOB |

Energies

Energy Value Units
SCF Done: -610.521016517 Eh
Zero-point correction 0.220071 Eh
Thermal correction to Energy 0.233979 Eh
Thermal correction to Enthalpy 0.234923 Eh
Thermal correction to Gibbs Free Energy 0.180852 Eh
Sum of electronic and zero-point Energies -610.300946 Eh
Sum of electronic and thermal Energies -610.287037 Eh
Sum of electronic and thermal Enthalpies -610.286093 Eh
Sum of electronic and thermal Free Energies -610.340165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2718 -2.8575 -2.0519 8.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5097 -85.3686 -75.8114 -12.7555 -2.7132 1.7093

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