GENERAL INFO

Title: 000104099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 O 3
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: -1610.41037039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0773 1.7785 -0.6671 4.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7274 -108.7296 -123.8400 -9.6023 -3.3767 4.7894

JOB |

Energies

Energy Value Units
SCF Done: -1610.41036415 Eh
Zero-point correction 0.234839 Eh
Thermal correction to Energy 0.252914 Eh
Thermal correction to Enthalpy 0.253858 Eh
Thermal correction to Gibbs Free Energy 0.185930 Eh
Sum of electronic and zero-point Energies -1610.175525 Eh
Sum of electronic and thermal Energies -1610.157450 Eh
Sum of electronic and thermal Enthalpies -1610.156506 Eh
Sum of electronic and thermal Free Energies -1610.224434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2528 -1.3273 0.6222 4.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2096 -106.0436 -123.4281 8.4050 3.1935 5.6472

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