GENERAL INFO

Title: 000007208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1723.38063417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8543 0.5395 -2.8242 2.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1753 -121.9592 -131.1130 17.2930 -0.6832 -3.7209

JOB |

Energies

Energy Value Units
SCF Done: -1723.38061625 Eh
Zero-point correction 0.232231 Eh
Thermal correction to Energy 0.250716 Eh
Thermal correction to Enthalpy 0.251660 Eh
Thermal correction to Gibbs Free Energy 0.180720 Eh
Sum of electronic and zero-point Energies -1723.148385 Eh
Sum of electronic and thermal Energies -1723.129900 Eh
Sum of electronic and thermal Enthalpies -1723.128956 Eh
Sum of electronic and thermal Free Energies -1723.199896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9503 0.5543 -2.7904 2.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2650 -120.4616 -130.3460 16.3432 1.7870 -4.2352

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