GENERAL INFO

Title: 000296045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3
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: -837.890027411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 -5.1257 0.1259 5.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9373 -100.0408 -106.7757 -1.6215 1.2146 -3.4376

JOB |

Energies

Energy Value Units
SCF Done: -837.889955196 Eh
Zero-point correction 0.248468 Eh
Thermal correction to Energy 0.265779 Eh
Thermal correction to Enthalpy 0.266723 Eh
Thermal correction to Gibbs Free Energy 0.201611 Eh
Sum of electronic and zero-point Energies -837.641487 Eh
Sum of electronic and thermal Energies -837.624177 Eh
Sum of electronic and thermal Enthalpies -837.623232 Eh
Sum of electronic and thermal Free Energies -837.688344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1790 5.0641 -0.7876 5.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0606 -101.9019 -105.6657 0.2212 -2.1642 -4.0469

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