GENERAL INFO

Title: 000278184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177157
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: -837.786367735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3460 2.1609 -0.3649 3.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3564 -107.1216 -113.8355 5.4652 -5.5484 3.2256

JOB |

Energies

Energy Value Units
SCF Done: -837.786362520 Eh
Zero-point correction 0.244860 Eh
Thermal correction to Energy 0.263223 Eh
Thermal correction to Enthalpy 0.264167 Eh
Thermal correction to Gibbs Free Energy 0.197718 Eh
Sum of electronic and zero-point Energies -837.541503 Eh
Sum of electronic and thermal Energies -837.523139 Eh
Sum of electronic and thermal Enthalpies -837.522195 Eh
Sum of electronic and thermal Free Energies -837.588644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6713 3.1284 0.2637 3.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6921 -107.5570 -113.5455 9.1091 -0.2835 -5.4658

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