GENERAL INFO

Title: 000238644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.744714443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8809 -4.8586 1.3555 7.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3039 -104.7657 -106.0499 0.5745 7.0002 9.1915

JOB |

Energies

Energy Value Units
SCF Done: -762.744740311 Eh
Zero-point correction 0.246162 Eh
Thermal correction to Energy 0.261820 Eh
Thermal correction to Enthalpy 0.262764 Eh
Thermal correction to Gibbs Free Energy 0.201938 Eh
Sum of electronic and zero-point Energies -762.498578 Eh
Sum of electronic and thermal Energies -762.482921 Eh
Sum of electronic and thermal Enthalpies -762.481976 Eh
Sum of electronic and thermal Free Energies -762.542802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6362 -5.2636 0.2551 7.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7678 -109.3930 -100.9402 -1.8519 7.5598 8.0409

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