GENERAL INFO

Title: 000242958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148088
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: -799.855891307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9562 -1.3685 -0.9817 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4082 -101.8333 -102.5634 8.6037 -4.4335 0.2706

JOB |

Energies

Energy Value Units
SCF Done: -799.855870999 Eh
Zero-point correction 0.244826 Eh
Thermal correction to Energy 0.260934 Eh
Thermal correction to Enthalpy 0.261878 Eh
Thermal correction to Gibbs Free Energy 0.200982 Eh
Sum of electronic and zero-point Energies -799.611045 Eh
Sum of electronic and thermal Energies -799.594937 Eh
Sum of electronic and thermal Enthalpies -799.593993 Eh
Sum of electronic and thermal Free Energies -799.654889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8190 -1.2696 -1.3205 2.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3241 -103.4699 -102.4490 9.0062 -3.0490 -0.2966

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