GENERAL INFO

Title: 000261880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168871
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: -897.980250289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5145 -0.7969 0.0006 3.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7103 -117.5017 -121.7902 18.2858 -1.0968 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -897.980238397 Eh
Zero-point correction 0.271794 Eh
Thermal correction to Energy 0.290338 Eh
Thermal correction to Enthalpy 0.291282 Eh
Thermal correction to Gibbs Free Energy 0.221460 Eh
Sum of electronic and zero-point Energies -897.708445 Eh
Sum of electronic and thermal Energies -897.689900 Eh
Sum of electronic and thermal Enthalpies -897.688956 Eh
Sum of electronic and thermal Free Energies -897.758778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4850 0.9154 0.0437 3.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1698 -116.3389 -121.7860 -19.2780 0.2094 0.1461

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