GENERAL INFO

Title: 000262539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -824.021387581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1247 4.9809 -0.8110 5.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9819 -113.4978 -110.4773 12.0056 13.2695 -1.6888

JOB |

Energies

Energy Value Units
SCF Done: -824.021400351 Eh
Zero-point correction 0.291064 Eh
Thermal correction to Energy 0.309114 Eh
Thermal correction to Enthalpy 0.310058 Eh
Thermal correction to Gibbs Free Energy 0.242401 Eh
Sum of electronic and zero-point Energies -823.730336 Eh
Sum of electronic and thermal Energies -823.712286 Eh
Sum of electronic and thermal Enthalpies -823.711342 Eh
Sum of electronic and thermal Free Energies -823.779000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0661 -4.8495 -1.5213 5.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5084 -114.1089 -110.5858 14.0541 -10.7727 1.1778

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