GENERAL INFO

Title: 000257826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161546
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: -897.902042328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3346 -2.5480 0.3106 4.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7067 -107.7741 -119.3316 19.0194 5.3254 -0.8464

JOB |

Energies

Energy Value Units
SCF Done: -897.902037275 Eh
Zero-point correction 0.271795 Eh
Thermal correction to Energy 0.290033 Eh
Thermal correction to Enthalpy 0.290977 Eh
Thermal correction to Gibbs Free Energy 0.221252 Eh
Sum of electronic and zero-point Energies -897.630243 Eh
Sum of electronic and thermal Energies -897.612005 Eh
Sum of electronic and thermal Enthalpies -897.611060 Eh
Sum of electronic and thermal Free Energies -897.680785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3512 2.5267 0.3065 4.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5729 -108.0943 -119.2603 19.4494 -4.7811 0.8084

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