GENERAL INFO

Title: 000278183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177165
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: -822.767600075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3631 0.0870 -2.2465 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5108 -102.5594 -105.4242 -11.4636 1.6664 -3.4474

JOB |

Energies

Energy Value Units
SCF Done: -822.767481378 Eh
Zero-point correction 0.266379 Eh
Thermal correction to Energy 0.284014 Eh
Thermal correction to Enthalpy 0.284958 Eh
Thermal correction to Gibbs Free Energy 0.219101 Eh
Sum of electronic and zero-point Energies -822.501102 Eh
Sum of electronic and thermal Energies -822.483468 Eh
Sum of electronic and thermal Enthalpies -822.482524 Eh
Sum of electronic and thermal Free Energies -822.548380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4126 -0.3537 -2.1425 4.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3541 -105.1181 -105.2112 -11.9514 2.7120 -2.8464

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