GENERAL INFO

Title: 000292910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO
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: -1151.76965711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2337 2.7360 -0.2431 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5764 -108.4098 -118.0490 4.0656 0.4893 -1.0568

JOB |

Energies

Energy Value Units
SCF Done: -1151.76965074 Eh
Zero-point correction 0.237770 Eh
Thermal correction to Energy 0.253421 Eh
Thermal correction to Enthalpy 0.254365 Eh
Thermal correction to Gibbs Free Energy 0.191413 Eh
Sum of electronic and zero-point Energies -1151.531880 Eh
Sum of electronic and thermal Energies -1151.516230 Eh
Sum of electronic and thermal Enthalpies -1151.515286 Eh
Sum of electronic and thermal Free Energies -1151.578237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1574 -2.8600 0.0585 5.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2259 -108.7104 -118.1855 4.9920 -0.6362 -0.0826

Report data Creative Commons License
This HTML file Creative Commons License