GENERAL INFO

Title: 000284013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.109613744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8333 -0.1727 2.8839 3.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7335 -99.8881 -110.9179 -30.6840 4.1472 2.1104

JOB |

Energies

Energy Value Units
SCF Done: -839.109696375 Eh
Zero-point correction 0.270131 Eh
Thermal correction to Energy 0.288372 Eh
Thermal correction to Enthalpy 0.289317 Eh
Thermal correction to Gibbs Free Energy 0.221675 Eh
Sum of electronic and zero-point Energies -838.839565 Eh
Sum of electronic and thermal Energies -838.821324 Eh
Sum of electronic and thermal Enthalpies -838.820380 Eh
Sum of electronic and thermal Free Energies -838.888022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7613 0.8533 2.7805 3.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8564 -100.3937 -109.6310 -30.5566 3.6869 -5.2699

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