GENERAL INFO

Title: 000262701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168239
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: -724.690213906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2726 -0.2266 0.2749 0.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8982 -85.3134 -97.7348 -9.2871 -3.9111 -0.1128

JOB |

Energies

Energy Value Units
SCF Done: -724.690220602 Eh
Zero-point correction 0.240430 Eh
Thermal correction to Energy 0.255174 Eh
Thermal correction to Enthalpy 0.256119 Eh
Thermal correction to Gibbs Free Energy 0.197017 Eh
Sum of electronic and zero-point Energies -724.449791 Eh
Sum of electronic and thermal Energies -724.435046 Eh
Sum of electronic and thermal Enthalpies -724.434102 Eh
Sum of electronic and thermal Free Energies -724.493204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 0.1742 -0.3056 0.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3606 -85.2677 -97.4175 9.8364 2.2739 -2.0859

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