GENERAL INFO

Title: 000067165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1421.12575396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.4832 -0.0838 2.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2572 -97.9871 -88.6522 0.0114 -0.2453 0.2069

JOB |

Energies

Energy Value Units
SCF Done: -1421.12575819 Eh
Zero-point correction 0.214143 Eh
Thermal correction to Energy 0.230171 Eh
Thermal correction to Enthalpy 0.231115 Eh
Thermal correction to Gibbs Free Energy 0.165957 Eh
Sum of electronic and zero-point Energies -1420.911615 Eh
Sum of electronic and thermal Energies -1420.895587 Eh
Sum of electronic and thermal Enthalpies -1420.894643 Eh
Sum of electronic and thermal Free Energies -1420.959801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.4843 0.0399 2.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2580 -98.9508 -88.6459 -0.0027 -0.0233 0.0154

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