GENERAL INFO

Title: 000212653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125277
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: -837.934120067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 -0.0143 1.0685 1.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4064 -113.9174 -102.2009 0.4087 -5.2753 -12.2274

JOB |

Energies

Energy Value Units
SCF Done: -837.934049286 Eh
Zero-point correction 0.252576 Eh
Thermal correction to Energy 0.267902 Eh
Thermal correction to Enthalpy 0.268846 Eh
Thermal correction to Gibbs Free Energy 0.209633 Eh
Sum of electronic and zero-point Energies -837.681473 Eh
Sum of electronic and thermal Energies -837.666148 Eh
Sum of electronic and thermal Enthalpies -837.665203 Eh
Sum of electronic and thermal Free Energies -837.724417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5543 1.0236 0.4680 1.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3623 -113.5444 -102.8704 -3.4329 -2.7176 12.3638

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