GENERAL INFO

Title: 000241814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10BrNO2
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: -871.292527180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0951 -1.8969 -1.0271 2.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2197 -138.1140 -131.7200 -8.2856 -2.4281 -11.1907

JOB |

Energies

Energy Value Units
SCF Done: -871.292544514 Eh
Zero-point correction 0.221438 Eh
Thermal correction to Energy 0.237991 Eh
Thermal correction to Enthalpy 0.238936 Eh
Thermal correction to Gibbs Free Energy 0.175077 Eh
Sum of electronic and zero-point Energies -871.071107 Eh
Sum of electronic and thermal Energies -871.054553 Eh
Sum of electronic and thermal Enthalpies -871.053609 Eh
Sum of electronic and thermal Free Energies -871.117468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3217 -1.8257 0.8805 2.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9462 -135.3240 -130.0461 12.3627 -2.9716 9.7256

Report data Creative Commons License
This HTML file Creative Commons License