GENERAL INFO

Title: 000254705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13NO2
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: -1011.98875297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5562 1.0722 -0.0010 1.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5653 -133.0580 -143.2361 10.7068 -0.0019 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1011.98876762 Eh
Zero-point correction 0.279471 Eh
Thermal correction to Energy 0.297021 Eh
Thermal correction to Enthalpy 0.297966 Eh
Thermal correction to Gibbs Free Energy 0.234701 Eh
Sum of electronic and zero-point Energies -1011.709297 Eh
Sum of electronic and thermal Energies -1011.691746 Eh
Sum of electronic and thermal Enthalpies -1011.690802 Eh
Sum of electronic and thermal Free Energies -1011.754067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5444 -1.0892 0.0010 1.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3867 -133.2403 -143.2367 -10.4217 0.0022 0.0027

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