GENERAL INFO

Title: 000245578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.393114485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.5851 -0.6895 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5867 -73.6670 -83.6621 0.0012 -0.0018 -2.2893

JOB |

Energies

Energy Value Units
SCF Done: -647.393113674 Eh
Zero-point correction 0.205440 Eh
Thermal correction to Energy 0.219176 Eh
Thermal correction to Enthalpy 0.220120 Eh
Thermal correction to Gibbs Free Energy 0.164444 Eh
Sum of electronic and zero-point Energies -647.187674 Eh
Sum of electronic and thermal Energies -647.173938 Eh
Sum of electronic and thermal Enthalpies -647.172994 Eh
Sum of electronic and thermal Free Energies -647.228670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5791 0.7197 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5866 -73.8322 -83.7125 0.0000 -0.0001 -2.2561

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