GENERAL INFO

Title: 000277170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174160
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: -762.767763201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4060 -2.6170 -1.3664 3.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5252 -103.9672 -102.3162 -6.4062 4.4806 3.1772

JOB |

Energies

Energy Value Units
SCF Done: -762.767752937 Eh
Zero-point correction 0.247818 Eh
Thermal correction to Energy 0.262485 Eh
Thermal correction to Enthalpy 0.263429 Eh
Thermal correction to Gibbs Free Energy 0.205140 Eh
Sum of electronic and zero-point Energies -762.519935 Eh
Sum of electronic and thermal Energies -762.505268 Eh
Sum of electronic and thermal Enthalpies -762.504324 Eh
Sum of electronic and thermal Free Energies -762.562612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4802 2.6955 -1.1121 3.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5239 -103.1569 -102.9201 -5.9080 -5.2294 -3.2077

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