GENERAL INFO

Title: 000259144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.867483639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0218 0.7045 0.9199 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9221 -110.8325 -115.2712 -6.3630 -0.9060 1.1995

JOB |

Energies

Energy Value Units
SCF Done: -822.867432618 Eh
Zero-point correction 0.271719 Eh
Thermal correction to Energy 0.287341 Eh
Thermal correction to Enthalpy 0.288285 Eh
Thermal correction to Gibbs Free Energy 0.227148 Eh
Sum of electronic and zero-point Energies -822.595714 Eh
Sum of electronic and thermal Energies -822.580091 Eh
Sum of electronic and thermal Enthalpies -822.579147 Eh
Sum of electronic and thermal Free Energies -822.640284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0583 1.0636 -0.2512 2.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2232 -114.5681 -112.6901 -2.7235 1.5313 -1.3204

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