GENERAL INFO

Title: 000178007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 O 1
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: -3753.40978729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4977 -1.5194 -0.0594 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2563 -165.1445 -160.7895 8.5532 5.1965 0.5346

JOB |

Energies

Energy Value Units
SCF Done: -3753.40977907 Eh
Zero-point correction 0.113935 Eh
Thermal correction to Energy 0.133553 Eh
Thermal correction to Enthalpy 0.134497 Eh
Thermal correction to Gibbs Free Energy 0.062488 Eh
Sum of electronic and zero-point Energies -3753.295844 Eh
Sum of electronic and thermal Energies -3753.276226 Eh
Sum of electronic and thermal Enthalpies -3753.275282 Eh
Sum of electronic and thermal Free Energies -3753.347291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5055 -1.5085 -0.1177 2.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2293 -165.2951 -160.4487 8.5704 5.2894 0.7413

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