GENERAL INFO

Title: 000286852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.453313104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1705 -6.9821 1.1978 7.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4957 -115.4101 -110.8934 8.6634 -0.1646 6.5585

JOB |

Energies

Energy Value Units
SCF Done: -820.453313326 Eh
Zero-point correction 0.227566 Eh
Thermal correction to Energy 0.241370 Eh
Thermal correction to Enthalpy 0.242314 Eh
Thermal correction to Gibbs Free Energy 0.187278 Eh
Sum of electronic and zero-point Energies -820.225748 Eh
Sum of electronic and thermal Energies -820.211943 Eh
Sum of electronic and thermal Enthalpies -820.210999 Eh
Sum of electronic and thermal Free Energies -820.266036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 -7.0011 -1.0171 7.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6854 -115.8338 -110.5077 -9.0059 -0.0213 -6.2317

Report data Creative Commons License
This HTML file Creative Commons License