GENERAL INFO

Title: 000284599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2O
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: -1385.21327797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1745 0.9816 0.2699 5.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6609 -98.3342 -93.5755 -3.5568 2.4730 3.4070

JOB |

Energies

Energy Value Units
SCF Done: -1385.21308105 Eh
Zero-point correction 0.239205 Eh
Thermal correction to Energy 0.253984 Eh
Thermal correction to Enthalpy 0.254928 Eh
Thermal correction to Gibbs Free Energy 0.196616 Eh
Sum of electronic and zero-point Energies -1384.973876 Eh
Sum of electronic and thermal Energies -1384.959097 Eh
Sum of electronic and thermal Enthalpies -1384.958153 Eh
Sum of electronic and thermal Free Energies -1385.016465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2543 0.4474 0.0071 5.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5352 -98.4413 -93.2195 -2.7572 3.9649 2.7937

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