GENERAL INFO

Title: 000243401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2
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: -923.674471930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1431 -2.1094 -0.7414 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0770 -76.6206 -79.8375 0.1165 0.4259 2.6755

JOB |

Energies

Energy Value Units
SCF Done: -923.674461268 Eh
Zero-point correction 0.218491 Eh
Thermal correction to Energy 0.232242 Eh
Thermal correction to Enthalpy 0.233186 Eh
Thermal correction to Gibbs Free Energy 0.175290 Eh
Sum of electronic and zero-point Energies -923.455970 Eh
Sum of electronic and thermal Energies -923.442220 Eh
Sum of electronic and thermal Enthalpies -923.441275 Eh
Sum of electronic and thermal Free Energies -923.499171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4932 -2.1332 0.4765 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0972 -75.6189 -78.7947 -0.2687 -3.2873 -3.4135

Report data Creative Commons License
This HTML file Creative Commons License