GENERAL INFO

Title: 000227317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143308
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: -822.827852827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0583 -1.9987 -2.6642 6.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1730 -104.6289 -107.6214 -8.0629 -2.8680 -1.6450

JOB |

Energies

Energy Value Units
SCF Done: -822.827830151 Eh
Zero-point correction 0.269058 Eh
Thermal correction to Energy 0.286047 Eh
Thermal correction to Enthalpy 0.286991 Eh
Thermal correction to Gibbs Free Energy 0.222007 Eh
Sum of electronic and zero-point Energies -822.558772 Eh
Sum of electronic and thermal Energies -822.541783 Eh
Sum of electronic and thermal Enthalpies -822.540839 Eh
Sum of electronic and thermal Free Energies -822.605823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2559 -3.3760 -2.9622 6.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3896 -108.3724 -108.0724 -8.3706 -2.3260 -2.8372

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