GENERAL INFO

Title: 000014053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 O 2
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: -1461.57645775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5411 0.8728 -0.4362 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1847 -106.5114 -101.9957 15.7080 -8.7977 -1.4153

JOB |

Energies

Energy Value Units
SCF Done: -1461.57644382 Eh
Zero-point correction 0.265222 Eh
Thermal correction to Energy 0.283054 Eh
Thermal correction to Enthalpy 0.283998 Eh
Thermal correction to Gibbs Free Energy 0.213170 Eh
Sum of electronic and zero-point Energies -1461.311222 Eh
Sum of electronic and thermal Energies -1461.293390 Eh
Sum of electronic and thermal Enthalpies -1461.292445 Eh
Sum of electronic and thermal Free Energies -1461.363273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5632 -0.2378 0.9100 1.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0830 -105.2898 -102.1879 -3.3663 17.2047 2.3100

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