GENERAL INFO

Title: 000268499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO
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: -745.270599520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4889 7.1001 0.7152 7.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5229 -121.2441 -101.0998 -9.1299 -2.6673 -1.4610

JOB |

Energies

Energy Value Units
SCF Done: -745.270602591 Eh
Zero-point correction 0.220325 Eh
Thermal correction to Energy 0.234564 Eh
Thermal correction to Enthalpy 0.235508 Eh
Thermal correction to Gibbs Free Energy 0.177615 Eh
Sum of electronic and zero-point Energies -745.050277 Eh
Sum of electronic and thermal Energies -745.036039 Eh
Sum of electronic and thermal Enthalpies -745.035095 Eh
Sum of electronic and thermal Free Energies -745.092988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1776 -7.1935 -0.0399 7.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8260 -122.2855 -100.9724 8.2571 1.8432 0.6272

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