GENERAL INFO

Title: 000226624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143856
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: -1067.67109279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5127 0.8600 -0.9934 5.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7496 -131.7975 -137.7275 -17.7529 27.8040 -2.8707

JOB |

Energies

Energy Value Units
SCF Done: -1067.67104315 Eh
Zero-point correction 0.322053 Eh
Thermal correction to Energy 0.343739 Eh
Thermal correction to Enthalpy 0.344683 Eh
Thermal correction to Gibbs Free Energy 0.268433 Eh
Sum of electronic and zero-point Energies -1067.348990 Eh
Sum of electronic and thermal Energies -1067.327304 Eh
Sum of electronic and thermal Enthalpies -1067.326360 Eh
Sum of electronic and thermal Free Energies -1067.402610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5685 -1.0050 0.3203 5.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6777 -127.5711 -138.2715 28.9552 -16.2370 0.0914

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