GENERAL INFO

Title: 000151999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 11 N 1 O 2
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: -1048.75809332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7121 3.6677 0.0019 6.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1620 -121.8317 -148.3136 16.4702 0.0138 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1048.75809226 Eh
Zero-point correction 0.263794 Eh
Thermal correction to Energy 0.280408 Eh
Thermal correction to Enthalpy 0.281352 Eh
Thermal correction to Gibbs Free Energy 0.218898 Eh
Sum of electronic and zero-point Energies -1048.494298 Eh
Sum of electronic and thermal Energies -1048.477684 Eh
Sum of electronic and thermal Enthalpies -1048.476740 Eh
Sum of electronic and thermal Free Energies -1048.539194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7223 -3.6519 -0.0019 6.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2217 -121.5918 -148.3137 -15.9623 -0.0133 -0.0078

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