GENERAL INFO

Title: 000241367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.19831518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 2.3801 0.0012 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8190 -137.3240 -137.1891 0.0378 -20.2990 -0.0731

JOB |

Energies

Energy Value Units
SCF Done: -1146.19831807 Eh
Zero-point correction 0.377519 Eh
Thermal correction to Energy 0.401146 Eh
Thermal correction to Enthalpy 0.402090 Eh
Thermal correction to Gibbs Free Energy 0.324348 Eh
Sum of electronic and zero-point Energies -1145.820799 Eh
Sum of electronic and thermal Energies -1145.797172 Eh
Sum of electronic and thermal Enthalpies -1145.796228 Eh
Sum of electronic and thermal Free Energies -1145.873970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -2.3803 0.0027 2.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4849 -136.8253 -138.5219 0.0427 20.0107 0.0259

Report data Creative Commons License
This HTML file Creative Commons License