GENERAL INFO

Title: 000281683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO6
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: -1200.63733106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0029 1.1816 -4.4320 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2893 -134.2523 -149.0916 -4.0015 -15.1641 -1.1971

JOB |

Energies

Energy Value Units
SCF Done: -1200.63732255 Eh
Zero-point correction 0.313856 Eh
Thermal correction to Energy 0.339426 Eh
Thermal correction to Enthalpy 0.340371 Eh
Thermal correction to Gibbs Free Energy 0.257009 Eh
Sum of electronic and zero-point Energies -1200.323467 Eh
Sum of electronic and thermal Energies -1200.297896 Eh
Sum of electronic and thermal Enthalpies -1200.296952 Eh
Sum of electronic and thermal Free Energies -1200.380314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8804 -0.1440 -4.6098 4.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8910 -135.3980 -148.7006 -7.5248 13.2726 4.3330

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