GENERAL INFO

Title: 000256440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.79747931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3779 5.3058 0.0054 5.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4943 -126.6813 -119.2836 -16.4259 -0.0111 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1241.79746404 Eh
Zero-point correction 0.210047 Eh
Thermal correction to Energy 0.225279 Eh
Thermal correction to Enthalpy 0.226223 Eh
Thermal correction to Gibbs Free Energy 0.166713 Eh
Sum of electronic and zero-point Energies -1241.587417 Eh
Sum of electronic and thermal Energies -1241.572185 Eh
Sum of electronic and thermal Enthalpies -1241.571241 Eh
Sum of electronic and thermal Free Energies -1241.630752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2447 5.3385 0.0006 5.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5247 -128.3154 -119.2835 16.9362 0.0034 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License