GENERAL INFO

Title: 000036115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 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: -1190.81474694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5881 -0.0001 -2.0667 2.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7639 -114.0288 -123.5576 0.0037 14.7133 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1190.81471476 Eh
Zero-point correction 0.254675 Eh
Thermal correction to Energy 0.269934 Eh
Thermal correction to Enthalpy 0.270878 Eh
Thermal correction to Gibbs Free Energy 0.210068 Eh
Sum of electronic and zero-point Energies -1190.560040 Eh
Sum of electronic and thermal Energies -1190.544781 Eh
Sum of electronic and thermal Enthalpies -1190.543837 Eh
Sum of electronic and thermal Free Energies -1190.604647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8130 -0.0003 -1.9894 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6567 -114.0291 -119.5597 -0.0022 -14.7318 0.0004

Report data Creative Commons License
This HTML file Creative Commons License