GENERAL INFO

Title: 000190665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 3
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: -991.334921513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8958 1.0653 -1.4782 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9522 -117.5806 -133.1964 -3.4003 9.1547 6.2496

JOB |

Energies

Energy Value Units
SCF Done: -991.334921737 Eh
Zero-point correction 0.296393 Eh
Thermal correction to Energy 0.315769 Eh
Thermal correction to Enthalpy 0.316713 Eh
Thermal correction to Gibbs Free Energy 0.244804 Eh
Sum of electronic and zero-point Energies -991.038528 Eh
Sum of electronic and thermal Energies -991.019153 Eh
Sum of electronic and thermal Enthalpies -991.018208 Eh
Sum of electronic and thermal Free Energies -991.090118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 0.9567 -1.5210 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4344 -116.4647 -134.4514 -2.5609 8.0818 5.0157

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