GENERAL INFO

Title: 000179787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1648.41753123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7706 -3.0134 0.1670 3.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1615 -114.2572 -120.4564 0.7988 -4.7122 3.4275

JOB |

Energies

Energy Value Units
SCF Done: -1648.41748973 Eh
Zero-point correction 0.240066 Eh
Thermal correction to Energy 0.258137 Eh
Thermal correction to Enthalpy 0.259081 Eh
Thermal correction to Gibbs Free Energy 0.194620 Eh
Sum of electronic and zero-point Energies -1648.177424 Eh
Sum of electronic and thermal Energies -1648.159353 Eh
Sum of electronic and thermal Enthalpies -1648.158409 Eh
Sum of electronic and thermal Free Energies -1648.222870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 -2.8637 -0.1708 3.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4776 -113.4563 -118.6186 -0.1864 -5.5059 2.3910

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