GENERAL INFO

Title: 000283110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClO
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: -1265.96531344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2475 0.5124 -1.2276 1.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0943 -125.0136 -128.1769 -18.5592 -5.5461 1.2297

JOB |

Energies

Energy Value Units
SCF Done: -1265.96536645 Eh
Zero-point correction 0.258598 Eh
Thermal correction to Energy 0.275098 Eh
Thermal correction to Enthalpy 0.276042 Eh
Thermal correction to Gibbs Free Energy 0.213303 Eh
Sum of electronic and zero-point Energies -1265.706769 Eh
Sum of electronic and thermal Energies -1265.690269 Eh
Sum of electronic and thermal Enthalpies -1265.689325 Eh
Sum of electronic and thermal Free Energies -1265.752064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2492 0.0205 1.3296 1.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6104 -124.9833 -128.9122 19.1275 1.5543 0.3664

Report data Creative Commons License
This HTML file Creative Commons License