GENERAL INFO

Title: 000062834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 2 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: -1806.66912476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9864 -1.7142 1.9724 5.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5476 -148.2146 -147.1877 -4.6397 -4.3415 -5.3346

JOB |

Energies

Energy Value Units
SCF Done: -1806.66908848 Eh
Zero-point correction 0.374086 Eh
Thermal correction to Energy 0.399550 Eh
Thermal correction to Enthalpy 0.400494 Eh
Thermal correction to Gibbs Free Energy 0.313976 Eh
Sum of electronic and zero-point Energies -1806.295002 Eh
Sum of electronic and thermal Energies -1806.269539 Eh
Sum of electronic and thermal Enthalpies -1806.268594 Eh
Sum of electronic and thermal Free Energies -1806.355112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3439 -3.0367 1.8992 5.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0684 -143.8365 -148.6979 -4.4095 -6.2655 -4.4329

Report data Creative Commons License
This HTML file Creative Commons License