GENERAL INFO

Title: 000222344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.90010339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9228 -0.1569 -2.0241 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4537 -87.3569 -100.9623 0.6867 -9.2880 3.1721

JOB |

Energies

Energy Value Units
SCF Done: -1075.90007362 Eh
Zero-point correction 0.239897 Eh
Thermal correction to Energy 0.255391 Eh
Thermal correction to Enthalpy 0.256335 Eh
Thermal correction to Gibbs Free Energy 0.195405 Eh
Sum of electronic and zero-point Energies -1075.660177 Eh
Sum of electronic and thermal Energies -1075.644683 Eh
Sum of electronic and thermal Enthalpies -1075.643738 Eh
Sum of electronic and thermal Free Energies -1075.704669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8989 -0.3405 -2.0358 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4912 -86.7808 -101.8926 -0.1841 -8.3217 1.3959

Report data Creative Commons License
This HTML file Creative Commons License