GENERAL INFO

Title: 000197449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1799.96746842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6359 0.7698 0.0589 1.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6558 -127.3140 -130.0137 -0.2302 11.8031 1.7520

JOB |

Energies

Energy Value Units
SCF Done: -1799.96746522 Eh
Zero-point correction 0.273382 Eh
Thermal correction to Energy 0.294284 Eh
Thermal correction to Enthalpy 0.295228 Eh
Thermal correction to Gibbs Free Energy 0.220791 Eh
Sum of electronic and zero-point Energies -1799.694083 Eh
Sum of electronic and thermal Energies -1799.673182 Eh
Sum of electronic and thermal Enthalpies -1799.672237 Eh
Sum of electronic and thermal Free Energies -1799.746674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 -0.0867 0.8949 1.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3037 -127.4443 -128.4589 -9.2005 -6.1556 -0.7756

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