GENERAL INFO

Title: 000179714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109929
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: -1421.08126442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5880 0.0867 -1.1904 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7967 -94.2178 -93.1001 -4.8937 -0.9802 3.4537

JOB |

Energies

Energy Value Units
SCF Done: -1421.08124735 Eh
Zero-point correction 0.213434 Eh
Thermal correction to Energy 0.228492 Eh
Thermal correction to Enthalpy 0.229437 Eh
Thermal correction to Gibbs Free Energy 0.167977 Eh
Sum of electronic and zero-point Energies -1420.867814 Eh
Sum of electronic and thermal Energies -1420.852755 Eh
Sum of electronic and thermal Enthalpies -1420.851811 Eh
Sum of electronic and thermal Free Energies -1420.913270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6635 -0.9977 -0.4297 1.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2300 -90.5380 -95.9838 -0.9622 4.2582 -3.0170

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