GENERAL INFO

Title: 000272950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O6
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: -1179.92768471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 3.9369 -0.8443 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6896 -138.4749 -141.7168 6.4713 -1.7586 6.4871

JOB |

Energies

Energy Value Units
SCF Done: -1179.92764261 Eh
Zero-point correction 0.323062 Eh
Thermal correction to Energy 0.347255 Eh
Thermal correction to Enthalpy 0.348199 Eh
Thermal correction to Gibbs Free Energy 0.263760 Eh
Sum of electronic and zero-point Energies -1179.604580 Eh
Sum of electronic and thermal Energies -1179.580388 Eh
Sum of electronic and thermal Enthalpies -1179.579444 Eh
Sum of electronic and thermal Free Energies -1179.663882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7107 2.9793 -2.6375 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8094 -133.0571 -147.7351 5.5033 0.9439 2.5968

Report data Creative Commons License
This HTML file Creative Commons License