GENERAL INFO

Title: 000080726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50690
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: -1190.83577845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1153 -1.9685 -0.0620 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8570 -107.7390 -130.6100 10.1614 0.0045 0.1922

JOB |

Energies

Energy Value Units
SCF Done: -1190.83570702 Eh
Zero-point correction 0.255288 Eh
Thermal correction to Energy 0.270671 Eh
Thermal correction to Enthalpy 0.271615 Eh
Thermal correction to Gibbs Free Energy 0.212475 Eh
Sum of electronic and zero-point Energies -1190.580419 Eh
Sum of electronic and thermal Energies -1190.565036 Eh
Sum of electronic and thermal Enthalpies -1190.564092 Eh
Sum of electronic and thermal Free Energies -1190.623233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3064 1.7414 0.0008 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0445 -105.4560 -130.6086 -7.9225 -0.0033 -0.0046

Report data Creative Commons License
This HTML file Creative Commons License