GENERAL INFO

Title: 000114981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93977
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: -745.287304830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9764 -0.9124 -0.5898 1.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5560 -87.9062 -110.6203 3.1566 5.8390 -0.5933

JOB |

Energies

Energy Value Units
SCF Done: -745.287261216 Eh
Zero-point correction 0.223566 Eh
Thermal correction to Energy 0.236524 Eh
Thermal correction to Enthalpy 0.237469 Eh
Thermal correction to Gibbs Free Energy 0.184735 Eh
Sum of electronic and zero-point Energies -745.063695 Eh
Sum of electronic and thermal Energies -745.050737 Eh
Sum of electronic and thermal Enthalpies -745.049793 Eh
Sum of electronic and thermal Free Energies -745.102526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0038 -0.8917 -0.5752 1.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5063 -88.1330 -110.7532 2.9824 5.4653 -0.9145

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