GENERAL INFO

Title: 000207709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123388
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: -877.049218060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6714 -1.9132 1.6979 4.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4013 -102.8339 -115.1027 -5.3751 11.6748 4.0521

JOB |

Energies

Energy Value Units
SCF Done: -877.049202446 Eh
Zero-point correction 0.276577 Eh
Thermal correction to Energy 0.295071 Eh
Thermal correction to Enthalpy 0.296015 Eh
Thermal correction to Gibbs Free Energy 0.227965 Eh
Sum of electronic and zero-point Energies -876.772626 Eh
Sum of electronic and thermal Energies -876.754131 Eh
Sum of electronic and thermal Enthalpies -876.753187 Eh
Sum of electronic and thermal Free Energies -876.821237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7010 -4.1072 -0.5087 4.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5744 -93.1495 -118.4737 7.7903 7.6744 -2.9065

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