GENERAL INFO

Title: 000130655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -800.946838725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1222 1.8408 -0.1937 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3355 -92.0724 -99.9971 16.7926 1.3309 -2.2277

JOB |

Energies

Energy Value Units
SCF Done: -800.946788382 Eh
Zero-point correction 0.263946 Eh
Thermal correction to Energy 0.280019 Eh
Thermal correction to Enthalpy 0.280963 Eh
Thermal correction to Gibbs Free Energy 0.220632 Eh
Sum of electronic and zero-point Energies -800.682842 Eh
Sum of electronic and thermal Energies -800.666769 Eh
Sum of electronic and thermal Enthalpies -800.665825 Eh
Sum of electronic and thermal Free Energies -800.726157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1771 -1.7736 -0.3931 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1426 -92.9208 -99.9341 -18.1053 -3.1855 1.1908

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