GENERAL INFO

Title: 000219810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
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: -1090.48518540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4602 -0.4872 -0.5043 2.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2394 -95.4407 -96.3951 -7.8781 10.7274 -8.6198

JOB |

Energies

Energy Value Units
SCF Done: -1090.48517388 Eh
Zero-point correction 0.192615 Eh
Thermal correction to Energy 0.206374 Eh
Thermal correction to Enthalpy 0.207318 Eh
Thermal correction to Gibbs Free Energy 0.150370 Eh
Sum of electronic and zero-point Energies -1090.292559 Eh
Sum of electronic and thermal Energies -1090.278800 Eh
Sum of electronic and thermal Enthalpies -1090.277856 Eh
Sum of electronic and thermal Free Energies -1090.334804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4672 -0.0055 -0.6761 2.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3721 -86.9550 -104.6571 -12.7809 -2.8729 0.3672

Report data Creative Commons License
This HTML file Creative Commons License