GENERAL INFO

Title: 000261064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9NO2
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: -819.279949682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0824 -0.5696 -0.0093 3.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2236 -105.8517 -112.8104 -9.7819 -0.0236 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -819.279953298 Eh
Zero-point correction 0.205141 Eh
Thermal correction to Energy 0.218457 Eh
Thermal correction to Enthalpy 0.219401 Eh
Thermal correction to Gibbs Free Energy 0.165352 Eh
Sum of electronic and zero-point Energies -819.074813 Eh
Sum of electronic and thermal Energies -819.061496 Eh
Sum of electronic and thermal Enthalpies -819.060552 Eh
Sum of electronic and thermal Free Energies -819.114601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0856 0.5519 -0.0093 3.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2859 -105.7545 -112.8104 -9.8521 0.0215 -0.0032

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