GENERAL INFO

Title: 000039426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -877.203855259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1061 4.8058 -2.2038 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2512 -110.9599 -115.9314 -5.9374 1.0549 -6.8899

JOB |

Energies

Energy Value Units
SCF Done: -877.203810065 Eh
Zero-point correction 0.279002 Eh
Thermal correction to Energy 0.296399 Eh
Thermal correction to Enthalpy 0.297344 Eh
Thermal correction to Gibbs Free Energy 0.230723 Eh
Sum of electronic and zero-point Energies -876.924808 Eh
Sum of electronic and thermal Energies -876.907411 Eh
Sum of electronic and thermal Enthalpies -876.906467 Eh
Sum of electronic and thermal Free Energies -876.973087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1264 5.2697 0.2364 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8219 -105.7365 -120.5408 -4.3627 -1.4939 -2.6380

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