GENERAL INFO

Title: 000105036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 O 1
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: -1915.91290020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9255 -0.0002 -1.5919 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2764 -116.1525 -106.2797 -0.0014 -9.6371 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1915.91290013 Eh
Zero-point correction 0.151969 Eh
Thermal correction to Energy 0.165577 Eh
Thermal correction to Enthalpy 0.166521 Eh
Thermal correction to Gibbs Free Energy 0.110308 Eh
Sum of electronic and zero-point Energies -1915.760931 Eh
Sum of electronic and thermal Energies -1915.747323 Eh
Sum of electronic and thermal Enthalpies -1915.746379 Eh
Sum of electronic and thermal Free Energies -1915.802593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9344 -0.0001 -1.5867 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4383 -116.1525 -106.4125 0.0005 10.2603 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License