GENERAL INFO

Title: 000033794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 O 4
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: -1722.41845734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7657 7.9897 0.1816 8.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7734 -127.3854 -122.0234 -3.7142 -0.0651 -0.2811

JOB |

Energies

Energy Value Units
SCF Done: -1722.41845950 Eh
Zero-point correction 0.223554 Eh
Thermal correction to Energy 0.242423 Eh
Thermal correction to Enthalpy 0.243367 Eh
Thermal correction to Gibbs Free Energy 0.173484 Eh
Sum of electronic and zero-point Energies -1722.194905 Eh
Sum of electronic and thermal Energies -1722.176036 Eh
Sum of electronic and thermal Enthalpies -1722.175092 Eh
Sum of electronic and thermal Free Energies -1722.244976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7037 -7.9984 -0.3307 8.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0072 -121.9786 -122.0012 3.8972 0.1798 0.1466

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