GENERAL INFO

Title: 000233292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138837
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: -821.671135157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2180 -2.6739 -2.5428 4.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2520 -90.3356 -118.6877 -3.2628 -11.1079 3.0080

JOB |

Energies

Energy Value Units
SCF Done: -821.671150605 Eh
Zero-point correction 0.247865 Eh
Thermal correction to Energy 0.263222 Eh
Thermal correction to Enthalpy 0.264166 Eh
Thermal correction to Gibbs Free Energy 0.204857 Eh
Sum of electronic and zero-point Energies -821.423285 Eh
Sum of electronic and thermal Energies -821.407928 Eh
Sum of electronic and thermal Enthalpies -821.406984 Eh
Sum of electronic and thermal Free Energies -821.466294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2751 -2.8156 -2.3308 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6112 -89.7659 -119.3852 -3.6341 -10.1790 0.7085

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