GENERAL INFO

Title: 000006731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -896.558628070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2848 -1.5485 -0.0029 1.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4467 -106.2568 -134.9387 10.4423 0.0015 0.0314

JOB |

Energies

Energy Value Units
SCF Done: -896.558612635 Eh
Zero-point correction 0.237225 Eh
Thermal correction to Energy 0.251945 Eh
Thermal correction to Enthalpy 0.252890 Eh
Thermal correction to Gibbs Free Energy 0.194364 Eh
Sum of electronic and zero-point Energies -896.321388 Eh
Sum of electronic and thermal Energies -896.306667 Eh
Sum of electronic and thermal Enthalpies -896.305723 Eh
Sum of electronic and thermal Free Energies -896.364249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2978 1.5460 -0.0029 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2800 -106.3581 -134.9387 10.2490 -0.0018 -0.0317

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