GENERAL INFO

Title: 000249402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.460663598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7113 1.4365 -4.2152 11.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5882 -94.8504 -87.3067 1.7550 -11.3850 3.1207

JOB |

Energies

Energy Value Units
SCF Done: -723.460674595 Eh
Zero-point correction 0.215929 Eh
Thermal correction to Energy 0.230573 Eh
Thermal correction to Enthalpy 0.231517 Eh
Thermal correction to Gibbs Free Energy 0.173299 Eh
Sum of electronic and zero-point Energies -723.244745 Eh
Sum of electronic and thermal Energies -723.230102 Eh
Sum of electronic and thermal Enthalpies -723.229158 Eh
Sum of electronic and thermal Free Energies -723.287376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6602 4.2427 1.7083 11.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5041 -86.5164 -95.8676 11.0245 4.8938 -2.2068

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