GENERAL INFO

Title: 000148891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 O 1
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: -745.249111803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0314 3.1831 0.0029 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2083 -95.0396 -109.5378 16.8773 0.0098 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -745.249115946 Eh
Zero-point correction 0.219632 Eh
Thermal correction to Energy 0.234025 Eh
Thermal correction to Enthalpy 0.234969 Eh
Thermal correction to Gibbs Free Energy 0.177794 Eh
Sum of electronic and zero-point Energies -745.029483 Eh
Sum of electronic and thermal Energies -745.015091 Eh
Sum of electronic and thermal Enthalpies -745.014147 Eh
Sum of electronic and thermal Free Energies -745.071322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0598 3.1827 0.0029 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9112 -95.2745 -109.5379 16.7092 0.0097 -0.0038

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