GENERAL INFO

Title: 000268493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3
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: -993.698551309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3574 2.4121 -3.4437 4.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7972 -125.5228 -129.5511 -3.0912 -9.3328 14.2452

JOB |

Energies

Energy Value Units
SCF Done: -993.698546076 Eh
Zero-point correction 0.340036 Eh
Thermal correction to Energy 0.360854 Eh
Thermal correction to Enthalpy 0.361798 Eh
Thermal correction to Gibbs Free Energy 0.286726 Eh
Sum of electronic and zero-point Energies -993.358510 Eh
Sum of electronic and thermal Energies -993.337692 Eh
Sum of electronic and thermal Enthalpies -993.336748 Eh
Sum of electronic and thermal Free Energies -993.411820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5348 2.0670 -3.5400 4.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1578 -123.0363 -132.8979 -4.7046 -7.7527 13.7714

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