GENERAL INFO

Title: 000111299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 5
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: -1028.66748040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4224 0.3140 3.8375 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7848 -117.0590 -112.3330 6.5958 -6.2359 13.2223

JOB |

Energies

Energy Value Units
SCF Done: -1028.66745077 Eh
Zero-point correction 0.308041 Eh
Thermal correction to Energy 0.329849 Eh
Thermal correction to Enthalpy 0.330793 Eh
Thermal correction to Gibbs Free Energy 0.251060 Eh
Sum of electronic and zero-point Energies -1028.359410 Eh
Sum of electronic and thermal Energies -1028.337601 Eh
Sum of electronic and thermal Enthalpies -1028.336657 Eh
Sum of electronic and thermal Free Energies -1028.416391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 -0.9899 -3.6862 3.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6942 -112.5079 -118.3795 -4.2966 9.5558 12.8409

Report data Creative Commons License
This HTML file Creative Commons License