GENERAL INFO

Title: 000256351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162922
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: -685.453705928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9179 0.5301 0.2917 4.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3294 -88.5051 -89.7614 -19.2888 0.3255 -0.5512

JOB |

Energies

Energy Value Units
SCF Done: -685.453710966 Eh
Zero-point correction 0.210609 Eh
Thermal correction to Energy 0.225371 Eh
Thermal correction to Enthalpy 0.226315 Eh
Thermal correction to Gibbs Free Energy 0.167733 Eh
Sum of electronic and zero-point Energies -685.243102 Eh
Sum of electronic and thermal Energies -685.228340 Eh
Sum of electronic and thermal Enthalpies -685.227396 Eh
Sum of electronic and thermal Free Energies -685.285978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9138 0.6361 -0.0508 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8188 -89.2586 -89.9103 -19.4728 1.9018 0.5497

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