GENERAL INFO

Title: 000257990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.865943750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2315 2.1180 2.3509 5.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0879 -111.3841 -119.6777 -21.1997 -8.1603 -3.7630

JOB |

Energies

Energy Value Units
SCF Done: -897.865914080 Eh
Zero-point correction 0.270774 Eh
Thermal correction to Energy 0.289290 Eh
Thermal correction to Enthalpy 0.290234 Eh
Thermal correction to Gibbs Free Energy 0.219888 Eh
Sum of electronic and zero-point Energies -897.595141 Eh
Sum of electronic and thermal Energies -897.576624 Eh
Sum of electronic and thermal Enthalpies -897.575680 Eh
Sum of electronic and thermal Free Energies -897.646026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3303 2.3625 -1.8929 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2396 -111.9388 -118.0775 21.9530 -4.4973 3.6465

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