GENERAL INFO

Title: 000169701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 4
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: -952.314754120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 0.5648 -0.9513 3.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9994 -116.2124 -126.7484 -0.1239 -7.8612 -7.3368

JOB |

Energies

Energy Value Units
SCF Done: -952.314700917 Eh
Zero-point correction 0.283285 Eh
Thermal correction to Energy 0.301961 Eh
Thermal correction to Enthalpy 0.302905 Eh
Thermal correction to Gibbs Free Energy 0.236098 Eh
Sum of electronic and zero-point Energies -952.031416 Eh
Sum of electronic and thermal Energies -952.012740 Eh
Sum of electronic and thermal Enthalpies -952.011796 Eh
Sum of electronic and thermal Free Energies -952.078603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6519 -0.5504 -1.0310 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0657 -117.0360 -126.1304 -0.3444 7.7908 7.7703

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