GENERAL INFO

Title: 000257968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.485517750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1681 0.0012 -0.0009 4.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1738 -86.6650 -99.9245 0.0167 -0.0092 0.2544

JOB |

Energies

Energy Value Units
SCF Done: -761.485517842 Eh
Zero-point correction 0.221191 Eh
Thermal correction to Energy 0.234965 Eh
Thermal correction to Enthalpy 0.235909 Eh
Thermal correction to Gibbs Free Energy 0.179368 Eh
Sum of electronic and zero-point Energies -761.264327 Eh
Sum of electronic and thermal Energies -761.250553 Eh
Sum of electronic and thermal Enthalpies -761.249609 Eh
Sum of electronic and thermal Free Energies -761.306150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1681 0.0000 0.0000 4.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1389 -86.6646 -99.9249 0.0001 -0.0002 0.2446

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