GENERAL INFO

Title: 000246622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClO3
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: -1377.00413201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1136 -2.3675 0.8657 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9365 -121.8800 -136.8026 -1.0474 9.1479 4.3730

JOB |

Energies

Energy Value Units
SCF Done: -1377.00416597 Eh
Zero-point correction 0.236947 Eh
Thermal correction to Energy 0.255072 Eh
Thermal correction to Enthalpy 0.256016 Eh
Thermal correction to Gibbs Free Energy 0.186355 Eh
Sum of electronic and zero-point Energies -1376.767219 Eh
Sum of electronic and thermal Energies -1376.749094 Eh
Sum of electronic and thermal Enthalpies -1376.748150 Eh
Sum of electronic and thermal Free Energies -1376.817811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7570 -2.8457 -0.5897 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2095 -122.3404 -135.9503 3.0328 9.6337 -4.7726

Report data Creative Commons License
This HTML file Creative Commons License