GENERAL INFO

Title: 000261842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.713895163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0927 -0.2851 -3.6538 3.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1409 -110.8293 -97.4537 10.3050 0.9932 -4.6761

JOB |

Energies

Energy Value Units
SCF Done: -761.713883502 Eh
Zero-point correction 0.236487 Eh
Thermal correction to Energy 0.252969 Eh
Thermal correction to Enthalpy 0.253913 Eh
Thermal correction to Gibbs Free Energy 0.190515 Eh
Sum of electronic and zero-point Energies -761.477396 Eh
Sum of electronic and thermal Energies -761.460915 Eh
Sum of electronic and thermal Enthalpies -761.459971 Eh
Sum of electronic and thermal Free Energies -761.523368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7708 -2.3614 2.9076 3.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4233 -104.9159 -93.6330 -16.1258 -5.2669 -3.1255

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