GENERAL INFO

Title: 000231281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140209
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: -799.894022532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2829 0.3185 1.1428 2.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6656 -110.6332 -97.1498 -6.2117 -0.9971 -2.8341

JOB |

Energies

Energy Value Units
SCF Done: -799.894046947 Eh
Zero-point correction 0.245695 Eh
Thermal correction to Energy 0.261307 Eh
Thermal correction to Enthalpy 0.262251 Eh
Thermal correction to Gibbs Free Energy 0.201549 Eh
Sum of electronic and zero-point Energies -799.648352 Eh
Sum of electronic and thermal Energies -799.632740 Eh
Sum of electronic and thermal Enthalpies -799.631796 Eh
Sum of electronic and thermal Free Energies -799.692498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2981 -0.1947 1.1396 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3388 -109.6130 -98.1499 -6.2472 1.7043 4.4452

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