GENERAL INFO

Title: 000177899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 Cl 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: -2682.21055572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 1.7355 0.0001 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6581 -117.2530 -121.9153 -1.1981 -0.0019 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2682.21055654 Eh
Zero-point correction 0.096399 Eh
Thermal correction to Energy 0.109948 Eh
Thermal correction to Enthalpy 0.110892 Eh
Thermal correction to Gibbs Free Energy 0.053724 Eh
Sum of electronic and zero-point Energies -2682.114157 Eh
Sum of electronic and thermal Energies -2682.100609 Eh
Sum of electronic and thermal Enthalpies -2682.099665 Eh
Sum of electronic and thermal Free Energies -2682.156833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1892 -1.7218 0.0001 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2260 -116.6186 -121.9153 -0.5582 0.0018 -0.0013

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