GENERAL INFO

Title: 000103030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 O 4
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: -1842.59303910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2583 0.0000 1.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2430 -151.3814 -148.6478 0.0005 -21.6057 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1842.59286103 Eh
Zero-point correction 0.356574 Eh
Thermal correction to Energy 0.378843 Eh
Thermal correction to Enthalpy 0.379787 Eh
Thermal correction to Gibbs Free Energy 0.303060 Eh
Sum of electronic and zero-point Energies -1842.236287 Eh
Sum of electronic and thermal Energies -1842.214018 Eh
Sum of electronic and thermal Enthalpies -1842.213074 Eh
Sum of electronic and thermal Free Energies -1842.289801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2581 0.0000 1.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1045 -150.8348 -145.7863 0.0008 23.3590 0.0003

Report data Creative Commons License
This HTML file Creative Commons License