GENERAL INFO

Title: 000053221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 O 5
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: -1721.38299571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1018 0.5364 -3.4261 4.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1201 -118.5798 -118.5944 -1.4060 -7.1913 -0.1801

JOB |

Energies

Energy Value Units
SCF Done: -1721.38300511 Eh
Zero-point correction 0.212878 Eh
Thermal correction to Energy 0.233721 Eh
Thermal correction to Enthalpy 0.234666 Eh
Thermal correction to Gibbs Free Energy 0.160857 Eh
Sum of electronic and zero-point Energies -1721.170127 Eh
Sum of electronic and thermal Energies -1721.149284 Eh
Sum of electronic and thermal Enthalpies -1721.148340 Eh
Sum of electronic and thermal Free Energies -1721.222148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1531 -0.4230 3.3953 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3007 -118.6884 -118.7426 0.7417 7.0994 -0.1518

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