GENERAL INFO

Title: 000299177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.663214043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6289 -1.7090 5.0909 5.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5151 -99.4147 -115.6197 -7.0540 14.8612 9.7293

JOB |

Energies

Energy Value Units
SCF Done: -821.663200619 Eh
Zero-point correction 0.249451 Eh
Thermal correction to Energy 0.264225 Eh
Thermal correction to Enthalpy 0.265169 Eh
Thermal correction to Gibbs Free Energy 0.207737 Eh
Sum of electronic and zero-point Energies -821.413750 Eh
Sum of electronic and thermal Energies -821.398975 Eh
Sum of electronic and thermal Enthalpies -821.398031 Eh
Sum of electronic and thermal Free Energies -821.455463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8479 0.2324 5.2519 5.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3540 -95.0788 -118.4396 1.9833 16.9199 -2.6512

Report data Creative Commons License
This HTML file Creative Commons License