GENERAL INFO

Title: 000288934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183732
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: -799.850135271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0814 -1.2411 -0.7093 2.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7497 -107.8969 -98.0306 -15.9449 7.0521 9.6823

JOB |

Energies

Energy Value Units
SCF Done: -799.850138370 Eh
Zero-point correction 0.245891 Eh
Thermal correction to Energy 0.261631 Eh
Thermal correction to Enthalpy 0.262575 Eh
Thermal correction to Gibbs Free Energy 0.200139 Eh
Sum of electronic and zero-point Energies -799.604247 Eh
Sum of electronic and thermal Energies -799.588507 Eh
Sum of electronic and thermal Enthalpies -799.587563 Eh
Sum of electronic and thermal Free Energies -799.649999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0477 -0.3302 1.4414 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5472 -109.3661 -92.9554 18.4739 -4.0656 2.4291

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