GENERAL INFO

Title: 000146230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78790
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: -1648.47693676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9096 -4.8833 -2.1988 6.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5662 -127.9030 -117.7935 -11.2171 -12.6517 -6.9460

JOB |

Energies

Energy Value Units
SCF Done: -1648.47697987 Eh
Zero-point correction 0.243758 Eh
Thermal correction to Energy 0.261292 Eh
Thermal correction to Enthalpy 0.262236 Eh
Thermal correction to Gibbs Free Energy 0.195601 Eh
Sum of electronic and zero-point Energies -1648.233222 Eh
Sum of electronic and thermal Energies -1648.215688 Eh
Sum of electronic and thermal Enthalpies -1648.214744 Eh
Sum of electronic and thermal Free Energies -1648.281379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8965 -4.5674 2.8097 6.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8207 -125.3954 -119.5548 11.5542 -14.7299 7.9594

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