GENERAL INFO

Title: 000282691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.455378596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5236 0.9407 0.9640 2.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9628 -97.5633 -110.7403 2.6286 -4.6130 8.4782

JOB |

Energies

Energy Value Units
SCF Done: -820.455348011 Eh
Zero-point correction 0.225257 Eh
Thermal correction to Energy 0.239975 Eh
Thermal correction to Enthalpy 0.240919 Eh
Thermal correction to Gibbs Free Energy 0.182478 Eh
Sum of electronic and zero-point Energies -820.230091 Eh
Sum of electronic and thermal Energies -820.215373 Eh
Sum of electronic and thermal Enthalpies -820.214429 Eh
Sum of electronic and thermal Free Energies -820.272870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5165 1.1123 0.7832 2.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6224 -94.7214 -113.8781 1.2522 -4.3980 4.8584

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