GENERAL INFO

Title: 000256651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.580737726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0013 1.9922 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8146 -100.7865 -92.8812 -16.2784 0.0198 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -724.580752606 Eh
Zero-point correction 0.236338 Eh
Thermal correction to Energy 0.252137 Eh
Thermal correction to Enthalpy 0.253081 Eh
Thermal correction to Gibbs Free Energy 0.192998 Eh
Sum of electronic and zero-point Energies -724.344415 Eh
Sum of electronic and thermal Energies -724.328616 Eh
Sum of electronic and thermal Enthalpies -724.327672 Eh
Sum of electronic and thermal Free Energies -724.387755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0020 1.9922 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2570 -100.3432 -93.4398 -16.7023 0.0128 0.0172

Report data Creative Commons License
This HTML file Creative Commons License