GENERAL INFO

Title: 000292558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.61890071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5029 -3.2514 -0.8454 6.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8297 -129.0654 -138.6336 8.0118 13.5585 -6.1176

JOB |

Energies

Energy Value Units
SCF Done: -1067.61890742 Eh
Zero-point correction 0.321078 Eh
Thermal correction to Energy 0.343081 Eh
Thermal correction to Enthalpy 0.344025 Eh
Thermal correction to Gibbs Free Energy 0.268923 Eh
Sum of electronic and zero-point Energies -1067.297829 Eh
Sum of electronic and thermal Energies -1067.275826 Eh
Sum of electronic and thermal Enthalpies -1067.274882 Eh
Sum of electronic and thermal Free Energies -1067.349984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6437 3.0496 -0.6499 6.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8464 -129.0025 -137.8832 9.3483 -13.1399 6.1736

Report data Creative Commons License
This HTML file Creative Commons License