GENERAL INFO

Title: 000295149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3NO
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: -2048.53417797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9663 -2.1196 1.1468 2.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9362 -131.5418 -127.9391 5.4035 -10.1266 -2.9233

JOB |

Energies

Energy Value Units
SCF Done: -2048.53415850 Eh
Zero-point correction 0.203063 Eh
Thermal correction to Energy 0.220705 Eh
Thermal correction to Enthalpy 0.221649 Eh
Thermal correction to Gibbs Free Energy 0.154896 Eh
Sum of electronic and zero-point Energies -2048.331096 Eh
Sum of electronic and thermal Energies -2048.313453 Eh
Sum of electronic and thermal Enthalpies -2048.312509 Eh
Sum of electronic and thermal Free Energies -2048.379262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2180 1.9204 1.2523 2.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9579 -125.5260 -133.7598 -9.8687 0.8903 0.0974

Report data Creative Commons License
This HTML file Creative Commons License