GENERAL INFO

Title: 000274353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClO2
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: -1117.54344621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4238 1.3684 1.2837 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5941 -101.3089 -109.5810 -8.2509 -3.5995 2.2371

JOB |

Energies

Energy Value Units
SCF Done: -1117.54345215 Eh
Zero-point correction 0.315211 Eh
Thermal correction to Energy 0.332576 Eh
Thermal correction to Enthalpy 0.333521 Eh
Thermal correction to Gibbs Free Energy 0.269368 Eh
Sum of electronic and zero-point Energies -1117.228241 Eh
Sum of electronic and thermal Energies -1117.210876 Eh
Sum of electronic and thermal Enthalpies -1117.209932 Eh
Sum of electronic and thermal Free Energies -1117.274084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3495 0.3484 -1.9362 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6871 -107.3443 -104.5648 4.0321 -7.9387 -3.8686

Report data Creative Commons License
This HTML file Creative Commons License