GENERAL INFO

Title: 000141332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1535.29757227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4750 -0.9661 2.7437 3.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5308 -114.5135 -111.5355 -11.2055 -9.1758 2.3813

JOB |

Energies

Energy Value Units
SCF Done: -1535.29757378 Eh
Zero-point correction 0.234192 Eh
Thermal correction to Energy 0.250602 Eh
Thermal correction to Enthalpy 0.251546 Eh
Thermal correction to Gibbs Free Energy 0.184451 Eh
Sum of electronic and zero-point Energies -1535.063382 Eh
Sum of electronic and thermal Energies -1535.046972 Eh
Sum of electronic and thermal Enthalpies -1535.046028 Eh
Sum of electronic and thermal Free Energies -1535.113123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3539 1.0089 -2.7903 3.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8381 -114.2037 -109.9510 12.1795 9.0660 3.2552

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