GENERAL INFO

Title: 000222380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19ClO2
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: -1040.24329045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 -1.1570 -2.4821 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3331 -98.7041 -93.7751 0.4879 12.7057 -0.6006

JOB |

Energies

Energy Value Units
SCF Done: -1040.24323542 Eh
Zero-point correction 0.283157 Eh
Thermal correction to Energy 0.297663 Eh
Thermal correction to Enthalpy 0.298607 Eh
Thermal correction to Gibbs Free Energy 0.239113 Eh
Sum of electronic and zero-point Energies -1039.960079 Eh
Sum of electronic and thermal Energies -1039.945572 Eh
Sum of electronic and thermal Enthalpies -1039.944628 Eh
Sum of electronic and thermal Free Energies -1040.004122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 -1.1144 -2.5027 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6983 -98.8133 -91.7529 -0.2515 12.3697 -0.7886

Report data Creative Commons License
This HTML file Creative Commons License