GENERAL INFO

Title: 000247165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.473365661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9284 0.3616 1.4846 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7707 -64.1003 -97.9252 0.4044 3.7366 0.7936

JOB |

Energies

Energy Value Units
SCF Done: -685.473361653 Eh
Zero-point correction 0.212757 Eh
Thermal correction to Energy 0.226833 Eh
Thermal correction to Enthalpy 0.227778 Eh
Thermal correction to Gibbs Free Energy 0.169821 Eh
Sum of electronic and zero-point Energies -685.260604 Eh
Sum of electronic and thermal Energies -685.246528 Eh
Sum of electronic and thermal Enthalpies -685.245584 Eh
Sum of electronic and thermal Free Energies -685.303541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9467 -0.2245 1.4878 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4068 -64.1912 -97.8114 -0.4354 -3.6343 -2.3479

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