GENERAL INFO

Title: 000215155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127544
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: -837.952354438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1946 -0.1708 0.7582 1.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3227 -108.9409 -106.4629 -0.8944 2.6025 -2.5058

JOB |

Energies

Energy Value Units
SCF Done: -837.952357785 Eh
Zero-point correction 0.251464 Eh
Thermal correction to Energy 0.267772 Eh
Thermal correction to Enthalpy 0.268716 Eh
Thermal correction to Gibbs Free Energy 0.205344 Eh
Sum of electronic and zero-point Energies -837.700894 Eh
Sum of electronic and thermal Energies -837.684586 Eh
Sum of electronic and thermal Enthalpies -837.683642 Eh
Sum of electronic and thermal Free Energies -837.747013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2125 -0.1840 0.7263 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2524 -108.8537 -106.4333 -0.9121 2.4004 -2.5507

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