GENERAL INFO

Title: 000253564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155663
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: -799.826860536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1239 -0.2207 0.0448 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2406 -91.3830 -100.5923 -15.7332 4.6002 -2.7357

JOB |

Energies

Energy Value Units
SCF Done: -799.826930178 Eh
Zero-point correction 0.240475 Eh
Thermal correction to Energy 0.257021 Eh
Thermal correction to Enthalpy 0.257965 Eh
Thermal correction to Gibbs Free Energy 0.194777 Eh
Sum of electronic and zero-point Energies -799.586455 Eh
Sum of electronic and thermal Energies -799.569910 Eh
Sum of electronic and thermal Enthalpies -799.568965 Eh
Sum of electronic and thermal Free Energies -799.632153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1183 0.2968 0.0058 3.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9976 -89.8563 -101.3439 -15.9016 0.0215 0.0216

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