GENERAL INFO

Title: 000222003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClO
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: -1041.18482441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 -3.1692 1.0835 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1117 -101.0884 -98.3741 3.0340 5.6351 1.2744

JOB |

Energies

Energy Value Units
SCF Done: -1041.18482952 Eh
Zero-point correction 0.287020 Eh
Thermal correction to Energy 0.303492 Eh
Thermal correction to Enthalpy 0.304436 Eh
Thermal correction to Gibbs Free Energy 0.242722 Eh
Sum of electronic and zero-point Energies -1040.897810 Eh
Sum of electronic and thermal Energies -1040.881338 Eh
Sum of electronic and thermal Enthalpies -1040.880394 Eh
Sum of electronic and thermal Free Energies -1040.942108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5075 3.3293 -0.7940 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0384 -99.2318 -97.9119 -3.0961 -5.7887 1.5096

Report data Creative Commons License
This HTML file Creative Commons License