GENERAL INFO

Title: 000224374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131097
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: -724.691955608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3386 6.6354 0.3796 7.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6779 -103.2615 -87.5113 -9.1827 -4.0360 -0.7677

JOB |

Energies

Energy Value Units
SCF Done: -724.691972277 Eh
Zero-point correction 0.238924 Eh
Thermal correction to Energy 0.254913 Eh
Thermal correction to Enthalpy 0.255857 Eh
Thermal correction to Gibbs Free Energy 0.191230 Eh
Sum of electronic and zero-point Energies -724.453049 Eh
Sum of electronic and thermal Energies -724.437059 Eh
Sum of electronic and thermal Enthalpies -724.436115 Eh
Sum of electronic and thermal Free Energies -724.500742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4377 -6.5894 -0.2884 7.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9230 -101.3398 -88.4274 -8.2586 2.5376 -2.0828

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