GENERAL INFO

Title: 000151018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 3
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: -799.836972882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8748 3.3674 0.8402 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6865 -84.3035 -99.9310 1.7180 -2.8941 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -799.837004840 Eh
Zero-point correction 0.244202 Eh
Thermal correction to Energy 0.260852 Eh
Thermal correction to Enthalpy 0.261797 Eh
Thermal correction to Gibbs Free Energy 0.198357 Eh
Sum of electronic and zero-point Energies -799.592803 Eh
Sum of electronic and thermal Energies -799.576153 Eh
Sum of electronic and thermal Enthalpies -799.575208 Eh
Sum of electronic and thermal Free Energies -799.638648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1016 3.2371 0.8133 3.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6691 -84.1013 -99.9986 2.0862 -2.9018 -0.1225

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