GENERAL INFO

Title: 000238360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.359965201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 -2.0882 0.9336 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1892 -100.0572 -102.6536 10.1547 2.2285 1.2246

JOB |

Energies

Energy Value Units
SCF Done: -782.359986427 Eh
Zero-point correction 0.219179 Eh
Thermal correction to Energy 0.233299 Eh
Thermal correction to Enthalpy 0.234244 Eh
Thermal correction to Gibbs Free Energy 0.175184 Eh
Sum of electronic and zero-point Energies -782.140807 Eh
Sum of electronic and thermal Energies -782.126687 Eh
Sum of electronic and thermal Enthalpies -782.125743 Eh
Sum of electronic and thermal Free Energies -782.184802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2251 -1.9051 -1.2859 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2936 -98.2773 -102.7485 -11.1382 0.4999 -0.4241

Report data Creative Commons License
This HTML file Creative Commons License