GENERAL INFO

Title: 000242815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O5
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: -1142.70745882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6794 2.5416 1.1308 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9176 -129.8684 -140.6579 -15.2734 4.7102 -0.1389

JOB |

Energies

Energy Value Units
SCF Done: -1142.70743223 Eh
Zero-point correction 0.321564 Eh
Thermal correction to Energy 0.345850 Eh
Thermal correction to Enthalpy 0.346794 Eh
Thermal correction to Gibbs Free Energy 0.264443 Eh
Sum of electronic and zero-point Energies -1142.385868 Eh
Sum of electronic and thermal Energies -1142.361583 Eh
Sum of electronic and thermal Enthalpies -1142.360638 Eh
Sum of electronic and thermal Free Energies -1142.442990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6964 -2.5669 -1.0288 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4379 -129.8839 -140.8722 15.4909 -4.1820 -0.2685

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