GENERAL INFO

Title: 000292209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181271
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: -799.809201003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7519 2.2675 0.1254 3.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5172 -91.1028 -102.2728 -9.5859 23.8510 2.1838

JOB |

Energies

Energy Value Units
SCF Done: -799.809216588 Eh
Zero-point correction 0.241687 Eh
Thermal correction to Energy 0.259157 Eh
Thermal correction to Enthalpy 0.260101 Eh
Thermal correction to Gibbs Free Energy 0.192069 Eh
Sum of electronic and zero-point Energies -799.567529 Eh
Sum of electronic and thermal Energies -799.550060 Eh
Sum of electronic and thermal Enthalpies -799.549116 Eh
Sum of electronic and thermal Free Energies -799.617147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6913 -2.0942 -1.0507 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5987 -93.6847 -98.7885 17.3288 -18.0088 5.1070

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