GENERAL INFO

Title: 000066982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 1 O 1
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: -927.037999469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8802 1.0800 -0.0103 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1607 -86.2304 -80.3589 -4.4966 0.0913 0.0442

JOB |

Energies

Energy Value Units
SCF Done: -927.037994337 Eh
Zero-point correction 0.269721 Eh
Thermal correction to Energy 0.285451 Eh
Thermal correction to Enthalpy 0.286395 Eh
Thermal correction to Gibbs Free Energy 0.223913 Eh
Sum of electronic and zero-point Energies -926.768273 Eh
Sum of electronic and thermal Energies -926.752543 Eh
Sum of electronic and thermal Enthalpies -926.751599 Eh
Sum of electronic and thermal Free Energies -926.814081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8436 -1.2037 0.0000 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8150 -86.7936 -80.3585 -5.3314 0.0000 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License