GENERAL INFO

Title: 000227937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.852661357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0972 -0.6221 4.0772 4.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4040 -89.2650 -96.1168 2.9774 2.4571 -4.3072

JOB |

Energies

Energy Value Units
SCF Done: -725.852676828 Eh
Zero-point correction 0.259859 Eh
Thermal correction to Energy 0.276865 Eh
Thermal correction to Enthalpy 0.277809 Eh
Thermal correction to Gibbs Free Energy 0.212719 Eh
Sum of electronic and zero-point Energies -725.592818 Eh
Sum of electronic and thermal Energies -725.575812 Eh
Sum of electronic and thermal Enthalpies -725.574868 Eh
Sum of electronic and thermal Free Energies -725.639958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -1.3387 3.9023 4.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1044 -95.7625 -91.3583 2.8416 0.5140 5.2153

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