GENERAL INFO

Title: 000022678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 1 O 2
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: -1000.98447866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7782 -2.1525 0.8086 4.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8248 -88.2718 -84.7973 9.8524 -4.0407 1.7745

JOB |

Energies

Energy Value Units
SCF Done: -1000.98450538 Eh
Zero-point correction 0.254852 Eh
Thermal correction to Energy 0.268253 Eh
Thermal correction to Enthalpy 0.269197 Eh
Thermal correction to Gibbs Free Energy 0.212463 Eh
Sum of electronic and zero-point Energies -1000.729654 Eh
Sum of electronic and thermal Energies -1000.716252 Eh
Sum of electronic and thermal Enthalpies -1000.715308 Eh
Sum of electronic and thermal Free Energies -1000.772043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7329 -2.2561 0.7337 4.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8497 -88.8729 -84.6778 9.2715 -3.3192 1.7353

Report data Creative Commons License
This HTML file Creative Commons License