GENERAL INFO

Title: 000279122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175633
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: -821.580560978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4068 -1.7646 -0.0664 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5217 -105.0537 -117.1938 13.7860 0.5003 0.4728

JOB |

Energies

Energy Value Units
SCF Done: -821.580566052 Eh
Zero-point correction 0.246669 Eh
Thermal correction to Energy 0.262514 Eh
Thermal correction to Enthalpy 0.263458 Eh
Thermal correction to Gibbs Free Energy 0.201158 Eh
Sum of electronic and zero-point Energies -821.333897 Eh
Sum of electronic and thermal Energies -821.318052 Eh
Sum of electronic and thermal Enthalpies -821.317108 Eh
Sum of electronic and thermal Free Energies -821.379408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3958 1.7801 0.0483 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9249 -105.1084 -117.2112 13.7531 -0.2605 -0.0424

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