GENERAL INFO

Title: 000154371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 3
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: -1763.46014252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2030 3.8500 0.0000 4.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5938 -90.1837 -98.9532 -0.8201 -0.0009 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1763.46013480 Eh
Zero-point correction 0.115920 Eh
Thermal correction to Energy 0.126774 Eh
Thermal correction to Enthalpy 0.127718 Eh
Thermal correction to Gibbs Free Energy 0.077647 Eh
Sum of electronic and zero-point Energies -1763.344215 Eh
Sum of electronic and thermal Energies -1763.333361 Eh
Sum of electronic and thermal Enthalpies -1763.332416 Eh
Sum of electronic and thermal Free Energies -1763.382487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0022 3.9583 0.0000 4.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2946 -86.4552 -98.9529 1.3811 -0.0010 0.0007

Report data Creative Commons License
This HTML file Creative Commons License