GENERAL INFO

Title: 000291488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180869
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: -799.838603825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0421 -3.3487 -1.7695 10.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3952 -97.9266 -95.4668 12.2645 4.7716 -4.1782

JOB |

Energies

Energy Value Units
SCF Done: -799.838601160 Eh
Zero-point correction 0.244830 Eh
Thermal correction to Energy 0.260601 Eh
Thermal correction to Enthalpy 0.261545 Eh
Thermal correction to Gibbs Free Energy 0.198616 Eh
Sum of electronic and zero-point Energies -799.593771 Eh
Sum of electronic and thermal Energies -799.578000 Eh
Sum of electronic and thermal Enthalpies -799.577056 Eh
Sum of electronic and thermal Free Energies -799.639985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2062 3.0411 1.3339 10.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2356 -96.5501 -94.9828 -10.8424 -4.1943 -3.4841

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