GENERAL INFO

Title: 000084205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 1 O 3
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: -1076.14361428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4404 0.5184 -0.0540 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8741 -100.7187 -88.3662 10.5071 0.0423 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1076.14361704 Eh
Zero-point correction 0.255072 Eh
Thermal correction to Energy 0.271700 Eh
Thermal correction to Enthalpy 0.272645 Eh
Thermal correction to Gibbs Free Energy 0.207161 Eh
Sum of electronic and zero-point Energies -1075.888545 Eh
Sum of electronic and thermal Energies -1075.871917 Eh
Sum of electronic and thermal Enthalpies -1075.870972 Eh
Sum of electronic and thermal Free Energies -1075.936456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4532 0.3934 0.0579 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2856 -101.2668 -88.3671 -11.3551 -0.0185 -0.0629

Report data Creative Commons License
This HTML file Creative Commons License