GENERAL INFO

Title: 000222968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.798147350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5259 -4.6289 0.7077 5.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6364 -105.8940 -107.0371 6.9780 9.1200 -15.5532

JOB |

Energies

Energy Value Units
SCF Done: -799.798121608 Eh
Zero-point correction 0.240383 Eh
Thermal correction to Energy 0.258648 Eh
Thermal correction to Enthalpy 0.259592 Eh
Thermal correction to Gibbs Free Energy 0.192114 Eh
Sum of electronic and zero-point Energies -799.557738 Eh
Sum of electronic and thermal Energies -799.539474 Eh
Sum of electronic and thermal Enthalpies -799.538529 Eh
Sum of electronic and thermal Free Energies -799.606007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5897 4.5264 -1.0551 5.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2066 -106.8830 -103.3758 -9.0613 -9.2738 -15.0424

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